GENERAL INFO

Title: 000219287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129006
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: -690.465428795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6354 1.5657 0.0427 1.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7301 -90.9050 -88.2641 0.4987 0.3855 -6.6234

JOB |

Energies

Energy Value Units
SCF Done: -690.465463881 Eh
Zero-point correction 0.232396 Eh
Thermal correction to Energy 0.247718 Eh
Thermal correction to Enthalpy 0.248662 Eh
Thermal correction to Gibbs Free Energy 0.188200 Eh
Sum of electronic and zero-point Energies -690.233068 Eh
Sum of electronic and thermal Energies -690.217746 Eh
Sum of electronic and thermal Enthalpies -690.216802 Eh
Sum of electronic and thermal Free Energies -690.277264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8492 -1.4059 -0.3995 1.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7809 -88.3469 -90.5198 1.2281 -1.2710 -7.0528

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