GENERAL INFO

Title: 000240668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148490
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: -766.369966198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7297 -0.0003 0.0001 5.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9803 -115.8635 -103.6464 0.0013 0.0021 -0.2907

JOB |

Energies

Energy Value Units
SCF Done: -766.369981381 Eh
Zero-point correction 0.233508 Eh
Thermal correction to Energy 0.247020 Eh
Thermal correction to Enthalpy 0.247964 Eh
Thermal correction to Gibbs Free Energy 0.192754 Eh
Sum of electronic and zero-point Energies -766.136474 Eh
Sum of electronic and thermal Energies -766.122962 Eh
Sum of electronic and thermal Enthalpies -766.122017 Eh
Sum of electronic and thermal Free Energies -766.177227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7297 -0.0001 0.0006 5.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7621 -115.8703 -103.6398 -0.0002 -0.0022 -0.0627

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