GENERAL INFO

Title: 000296741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189519
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: -767.497327831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8057 4.2725 -1.0973 4.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6551 -113.1853 -99.1892 -0.5533 4.1034 -2.6332

JOB |

Energies

Energy Value Units
SCF Done: -767.497333093 Eh
Zero-point correction 0.251208 Eh
Thermal correction to Energy 0.267268 Eh
Thermal correction to Enthalpy 0.268212 Eh
Thermal correction to Gibbs Free Energy 0.203449 Eh
Sum of electronic and zero-point Energies -767.246125 Eh
Sum of electronic and thermal Energies -767.230065 Eh
Sum of electronic and thermal Enthalpies -767.229121 Eh
Sum of electronic and thermal Free Energies -767.293884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0446 -3.6227 -2.3266 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2544 -103.7825 -109.9951 1.5902 -3.1112 -7.4422

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