GENERAL INFO

Title: 000219295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128999
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: -690.251160585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1104 0.0000 0.0000 0.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7987 -106.2601 -93.4510 -0.0003 -0.0005 -0.0268

JOB |

Energies

Energy Value Units
SCF Done: -690.251160559 Eh
Zero-point correction 0.221495 Eh
Thermal correction to Energy 0.234075 Eh
Thermal correction to Enthalpy 0.235019 Eh
Thermal correction to Gibbs Free Energy 0.182409 Eh
Sum of electronic and zero-point Energies -690.029665 Eh
Sum of electronic and thermal Energies -690.017086 Eh
Sum of electronic and thermal Enthalpies -690.016142 Eh
Sum of electronic and thermal Free Energies -690.068751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1103 0.0000 0.0000 0.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7733 -106.2595 -93.4517 0.0001 0.0005 -0.0932

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