GENERAL INFO

Title: 000069916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -767.803853639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7189 1.5705 -0.0808 3.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7624 -106.5344 -100.1334 -0.1511 -0.1341 -0.2811

JOB |

Energies

Energy Value Units
SCF Done: -767.803851034 Eh
Zero-point correction 0.268524 Eh
Thermal correction to Energy 0.283536 Eh
Thermal correction to Enthalpy 0.284480 Eh
Thermal correction to Gibbs Free Energy 0.225048 Eh
Sum of electronic and zero-point Energies -767.535327 Eh
Sum of electronic and thermal Energies -767.520315 Eh
Sum of electronic and thermal Enthalpies -767.519371 Eh
Sum of electronic and thermal Free Energies -767.578803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7234 1.5628 -0.0778 3.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4287 -106.5294 -100.1344 -0.1781 -0.1186 -0.2995

Report data Creative Commons License
This HTML file Creative Commons License