GENERAL INFO

Title: 000007137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 3
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: -690.433766433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2518 1.3655 -2.3904 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1127 -85.1226 -93.4628 -5.9431 6.0089 1.4302

JOB |

Energies

Energy Value Units
SCF Done: -690.433781742 Eh
Zero-point correction 0.229326 Eh
Thermal correction to Energy 0.245632 Eh
Thermal correction to Enthalpy 0.246576 Eh
Thermal correction to Gibbs Free Energy 0.183785 Eh
Sum of electronic and zero-point Energies -690.204456 Eh
Sum of electronic and thermal Energies -690.188149 Eh
Sum of electronic and thermal Enthalpies -690.187205 Eh
Sum of electronic and thermal Free Energies -690.249996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3219 1.5915 -2.2369 2.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7399 -85.8096 -93.3250 -6.2429 4.7149 2.5592

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