GENERAL INFO

Title: 000162451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 1
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: -653.172497772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6149 -0.0001 2.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2092 -89.7680 -97.2477 0.0000 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -653.172497771 Eh
Zero-point correction 0.220767 Eh
Thermal correction to Energy 0.234068 Eh
Thermal correction to Enthalpy 0.235012 Eh
Thermal correction to Gibbs Free Energy 0.181124 Eh
Sum of electronic and zero-point Energies -652.951731 Eh
Sum of electronic and thermal Energies -652.938430 Eh
Sum of electronic and thermal Enthalpies -652.937486 Eh
Sum of electronic and thermal Free Energies -652.991373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6149 -0.0001 2.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2093 -89.3680 -97.2477 0.0000 0.0001 0.0001

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