GENERAL INFO

Title: 000231566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139955
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: -767.514754224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4581 -4.3016 0.4004 4.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8993 -102.8513 -111.8650 0.2911 0.0327 -1.0288

JOB |

Energies

Energy Value Units
SCF Done: -767.514744461 Eh
Zero-point correction 0.251958 Eh
Thermal correction to Energy 0.267959 Eh
Thermal correction to Enthalpy 0.268903 Eh
Thermal correction to Gibbs Free Energy 0.205776 Eh
Sum of electronic and zero-point Energies -767.262787 Eh
Sum of electronic and thermal Energies -767.246786 Eh
Sum of electronic and thermal Enthalpies -767.245841 Eh
Sum of electronic and thermal Free Energies -767.308968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4635 4.3169 -0.0547 4.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5084 -102.8601 -111.9885 0.9044 -0.1847 0.3968

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