GENERAL INFO

Title: 000286380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.259017562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5462 -1.4657 -0.0732 2.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6273 -88.6029 -95.4176 -10.5894 -1.3823 0.7998

JOB |

Energies

Energy Value Units
SCF Done: -690.258971345 Eh
Zero-point correction 0.219367 Eh
Thermal correction to Energy 0.231999 Eh
Thermal correction to Enthalpy 0.232944 Eh
Thermal correction to Gibbs Free Energy 0.179165 Eh
Sum of electronic and zero-point Energies -690.039604 Eh
Sum of electronic and thermal Energies -690.026972 Eh
Sum of electronic and thermal Enthalpies -690.026028 Eh
Sum of electronic and thermal Free Energies -690.079806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6595 1.3383 0.0103 2.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9917 -86.5876 -95.5171 11.1470 0.0385 -0.0207

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