GENERAL INFO

Title: 000230851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135465
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: -690.412950695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1389 1.0068 -0.8689 1.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8201 -93.0913 -88.7459 -9.5221 2.1399 0.8777

JOB |

Energies

Energy Value Units
SCF Done: -690.412999830 Eh
Zero-point correction 0.233593 Eh
Thermal correction to Energy 0.247726 Eh
Thermal correction to Enthalpy 0.248670 Eh
Thermal correction to Gibbs Free Energy 0.191588 Eh
Sum of electronic and zero-point Energies -690.179407 Eh
Sum of electronic and thermal Energies -690.165274 Eh
Sum of electronic and thermal Enthalpies -690.164330 Eh
Sum of electronic and thermal Free Energies -690.221412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1328 0.8478 -1.0258 1.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0345 -92.1545 -89.2723 -9.0784 3.4852 1.5926

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