GENERAL INFO

Title: 000038280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.483329429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6418 -2.2734 -0.0464 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2531 -106.9013 -99.4490 -1.8712 0.3513 0.6319

JOB |

Energies

Energy Value Units
SCF Done: -802.483315596 Eh
Zero-point correction 0.220438 Eh
Thermal correction to Energy 0.236064 Eh
Thermal correction to Enthalpy 0.237009 Eh
Thermal correction to Gibbs Free Energy 0.174361 Eh
Sum of electronic and zero-point Energies -802.262878 Eh
Sum of electronic and thermal Energies -802.247251 Eh
Sum of electronic and thermal Enthalpies -802.246307 Eh
Sum of electronic and thermal Free Energies -802.308955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6477 -2.2601 0.1790 3.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2083 -106.8129 -99.4580 2.2419 -0.0280 -0.1035

JOB |

Energies

Energy Value Units
SCF Done: -802.483315596 Eh
Zero-point correction 0.220438 Eh
Thermal correction to Energy 0.236064 Eh
Thermal correction to Enthalpy 0.237009 Eh
Thermal correction to Gibbs Free Energy 0.174361 Eh
Sum of electronic and zero-point Energies -802.262878 Eh
Sum of electronic and thermal Energies -802.247251 Eh
Sum of electronic and thermal Enthalpies -802.246307 Eh
Sum of electronic and thermal Free Energies -802.308955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6477 -2.2601 0.1790 3.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2083 -106.8129 -99.4580 2.2419 -0.0280 -0.1035

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