GENERAL INFO

Title: 000286393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
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: -767.554363564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7597 0.0004 0.0020 4.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0092 -88.6950 -110.5004 -0.0015 -0.0046 -8.6739

JOB |

Energies

Energy Value Units
SCF Done: -767.554351188 Eh
Zero-point correction 0.251294 Eh
Thermal correction to Energy 0.267289 Eh
Thermal correction to Enthalpy 0.268233 Eh
Thermal correction to Gibbs Free Energy 0.207980 Eh
Sum of electronic and zero-point Energies -767.303057 Eh
Sum of electronic and thermal Energies -767.287062 Eh
Sum of electronic and thermal Enthalpies -767.286118 Eh
Sum of electronic and thermal Free Energies -767.346371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7588 0.0004 0.0002 4.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4807 -85.9860 -113.2090 0.0008 -0.0004 -2.9708

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