GENERAL INFO

Title: 000227983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142714
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: -767.450468690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0293 3.3827 -0.0274 3.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1765 -109.6280 -101.5581 0.0902 -3.4894 0.0499

JOB |

Energies

Energy Value Units
SCF Done: -767.450463567 Eh
Zero-point correction 0.250697 Eh
Thermal correction to Energy 0.267181 Eh
Thermal correction to Enthalpy 0.268126 Eh
Thermal correction to Gibbs Free Energy 0.203029 Eh
Sum of electronic and zero-point Energies -767.199766 Eh
Sum of electronic and thermal Energies -767.183282 Eh
Sum of electronic and thermal Enthalpies -767.182338 Eh
Sum of electronic and thermal Free Energies -767.247435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 3.3826 -0.0012 3.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7933 -108.8293 -102.9433 0.0101 -2.0433 0.0178

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