GENERAL INFO

Title: 000219950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128511
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: -653.163486505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8663 -0.3659 0.1629 1.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7803 -82.0044 -96.6237 -5.9702 -1.3066 -1.2876

JOB |

Energies

Energy Value Units
SCF Done: -653.163424038 Eh
Zero-point correction 0.223225 Eh
Thermal correction to Energy 0.235535 Eh
Thermal correction to Enthalpy 0.236479 Eh
Thermal correction to Gibbs Free Energy 0.184811 Eh
Sum of electronic and zero-point Energies -652.940199 Eh
Sum of electronic and thermal Energies -652.927889 Eh
Sum of electronic and thermal Enthalpies -652.926945 Eh
Sum of electronic and thermal Free Energies -652.978613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8934 0.1602 0.1839 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8116 -80.6973 -96.6367 -4.7935 1.6977 0.5208

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