GENERAL INFO

Title: 000186944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112053
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: -690.433073847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6601 -0.9156 -0.2551 2.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8336 -81.3182 -91.9436 -2.6883 0.3707 -1.5618

JOB |

Energies

Energy Value Units
SCF Done: -690.433078842 Eh
Zero-point correction 0.231614 Eh
Thermal correction to Energy 0.245407 Eh
Thermal correction to Enthalpy 0.246351 Eh
Thermal correction to Gibbs Free Energy 0.192298 Eh
Sum of electronic and zero-point Energies -690.201465 Eh
Sum of electronic and thermal Energies -690.187672 Eh
Sum of electronic and thermal Enthalpies -690.186728 Eh
Sum of electronic and thermal Free Energies -690.240781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6466 -0.8513 0.5013 2.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9200 -81.1510 -91.9511 2.7761 0.7040 -0.6356

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