GENERAL INFO

Title: 000228528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.441374252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7106 1.4503 -1.0533 1.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1735 -73.6679 -94.3672 8.0531 -4.0528 3.2392

JOB |

Energies

Energy Value Units
SCF Done: -690.441371083 Eh
Zero-point correction 0.231546 Eh
Thermal correction to Energy 0.246844 Eh
Thermal correction to Enthalpy 0.247788 Eh
Thermal correction to Gibbs Free Energy 0.185865 Eh
Sum of electronic and zero-point Energies -690.209825 Eh
Sum of electronic and thermal Energies -690.194527 Eh
Sum of electronic and thermal Enthalpies -690.193583 Eh
Sum of electronic and thermal Free Energies -690.255506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5522 -0.0913 -1.1404 1.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9262 -81.1404 -95.1454 -2.9205 -0.3266 3.2997

Report data Creative Commons License
This HTML file Creative Commons License