GENERAL INFO

Title: 000287172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.296460038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3098 -89.8666 -106.8137 -23.5082 -0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -766.296456217 Eh
Zero-point correction 0.228412 Eh
Thermal correction to Energy 0.243913 Eh
Thermal correction to Enthalpy 0.244857 Eh
Thermal correction to Gibbs Free Energy 0.185022 Eh
Sum of electronic and zero-point Energies -766.068044 Eh
Sum of electronic and thermal Energies -766.052543 Eh
Sum of electronic and thermal Enthalpies -766.051599 Eh
Sum of electronic and thermal Free Energies -766.111434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4096 -90.7667 -106.8136 -24.4379 0.0005 0.0002

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