GENERAL INFO

Title: 000066357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39488
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: -690.435333032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1497 -0.2901 -2.0292 2.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0829 -83.0923 -87.5852 -7.8572 -2.6907 -5.3815

JOB |

Energies

Energy Value Units
SCF Done: -690.435329450 Eh
Zero-point correction 0.231844 Eh
Thermal correction to Energy 0.246820 Eh
Thermal correction to Enthalpy 0.247764 Eh
Thermal correction to Gibbs Free Energy 0.186885 Eh
Sum of electronic and zero-point Energies -690.203485 Eh
Sum of electronic and thermal Energies -690.188510 Eh
Sum of electronic and thermal Enthalpies -690.187566 Eh
Sum of electronic and thermal Free Energies -690.248444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1070 0.4082 2.0325 2.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4509 -83.9985 -87.1240 7.9484 2.0429 -5.7732

Report data Creative Commons License
This HTML file Creative Commons License