GENERAL INFO

Title: 000177759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.742041625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2499 -1.1845 -0.5576 1.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2287 -96.5986 -93.0200 7.4766 9.9214 -2.8821

JOB |

Energies

Energy Value Units
SCF Done: -766.742079548 Eh
Zero-point correction 0.255353 Eh
Thermal correction to Energy 0.273558 Eh
Thermal correction to Enthalpy 0.274502 Eh
Thermal correction to Gibbs Free Energy 0.207739 Eh
Sum of electronic and zero-point Energies -766.486726 Eh
Sum of electronic and thermal Energies -766.468522 Eh
Sum of electronic and thermal Enthalpies -766.467578 Eh
Sum of electronic and thermal Free Energies -766.534340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1858 1.2338 -0.4684 1.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3247 -95.3436 -94.0866 9.6371 -8.1180 2.5779

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