GENERAL INFO

Title: 000132367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74760
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 K
Pressure 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: -802.480971507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2796 4.5473 -0.2056 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3522 -105.3745 -99.8437 -7.7460 1.0968 0.3897

JOB |

Energies

Energy Value Units
SCF Done: -802.480960029 Eh
Zero-point correction 0.220715 Eh
Thermal correction to Energy 0.236185 Eh
Thermal correction to Enthalpy 0.237129 Eh
Thermal correction to Gibbs Free Energy 0.176248 Eh
Sum of electronic and zero-point Energies -802.260245 Eh
Sum of electronic and thermal Energies -802.244775 Eh
Sum of electronic and thermal Enthalpies -802.243831 Eh
Sum of electronic and thermal Free Energies -802.304712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1985 -4.5916 -0.0020 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4039 -105.7657 -99.8140 7.7797 -0.8528 0.2073

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