GENERAL INFO

Title: 000157263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95104
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: -802.419383101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7553 5.9858 0.3115 6.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3162 -104.5998 -102.2126 13.1708 2.2800 -4.5332

JOB |

Energies

Energy Value Units
SCF Done: -802.419386956 Eh
Zero-point correction 0.219408 Eh
Thermal correction to Energy 0.235341 Eh
Thermal correction to Enthalpy 0.236285 Eh
Thermal correction to Gibbs Free Energy 0.175117 Eh
Sum of electronic and zero-point Energies -802.199979 Eh
Sum of electronic and thermal Energies -802.184046 Eh
Sum of electronic and thermal Enthalpies -802.183102 Eh
Sum of electronic and thermal Free Energies -802.244270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 -5.7910 1.5707 6.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0308 -106.3074 -100.4131 -13.5302 -0.0052 -1.1194

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