GENERAL INFO

Title: 000279974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O
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: -653.157248883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9710 -1.6319 -0.0001 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7490 -80.3340 -100.1433 -8.6518 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -653.157239933 Eh
Zero-point correction 0.222645 Eh
Thermal correction to Energy 0.235031 Eh
Thermal correction to Enthalpy 0.235975 Eh
Thermal correction to Gibbs Free Energy 0.184043 Eh
Sum of electronic and zero-point Energies -652.934595 Eh
Sum of electronic and thermal Energies -652.922209 Eh
Sum of electronic and thermal Enthalpies -652.921265 Eh
Sum of electronic and thermal Free Energies -652.973197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0006 -1.6140 -0.0001 1.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6724 -80.7626 -100.1432 -8.3174 0.0003 0.0002

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