GENERAL INFO

Title: 000234302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136030
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: -690.474994127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5880 -0.1277 0.4273 1.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4273 -90.3652 -87.4511 6.7576 -2.5865 3.8904

JOB |

Energies

Energy Value Units
SCF Done: -690.474948875 Eh
Zero-point correction 0.234381 Eh
Thermal correction to Energy 0.247480 Eh
Thermal correction to Enthalpy 0.248424 Eh
Thermal correction to Gibbs Free Energy 0.193761 Eh
Sum of electronic and zero-point Energies -690.240568 Eh
Sum of electronic and thermal Energies -690.227469 Eh
Sum of electronic and thermal Enthalpies -690.226525 Eh
Sum of electronic and thermal Free Energies -690.281188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5972 -0.3542 -0.2129 1.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2813 -92.8742 -84.9152 -7.0427 2.0498 0.8135

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