GENERAL INFO

Title: 000038515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24848
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: -690.469988184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1704 1.6251 2.0708 2.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2955 -96.7833 -85.5054 3.7393 7.9474 -8.2687

JOB |

Energies

Energy Value Units
SCF Done: -690.469991505 Eh
Zero-point correction 0.231260 Eh
Thermal correction to Energy 0.246614 Eh
Thermal correction to Enthalpy 0.247559 Eh
Thermal correction to Gibbs Free Energy 0.184266 Eh
Sum of electronic and zero-point Energies -690.238731 Eh
Sum of electronic and thermal Energies -690.223377 Eh
Sum of electronic and thermal Enthalpies -690.222433 Eh
Sum of electronic and thermal Free Energies -690.285726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3722 2.3430 -0.9625 2.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2472 -98.0900 -82.1298 -9.3708 4.3295 -1.4011

Report data Creative Commons License
This HTML file Creative Commons License