GENERAL INFO

Title: 000283762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.761765646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7803 -4.3716 1.9475 5.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0181 -106.5173 -107.2540 -17.4140 2.1444 3.1247

JOB |

Energies

Energy Value Units
SCF Done: -768.761790889 Eh
Zero-point correction 0.277387 Eh
Thermal correction to Energy 0.292659 Eh
Thermal correction to Enthalpy 0.293603 Eh
Thermal correction to Gibbs Free Energy 0.233393 Eh
Sum of electronic and zero-point Energies -768.484404 Eh
Sum of electronic and thermal Energies -768.469132 Eh
Sum of electronic and thermal Enthalpies -768.468188 Eh
Sum of electronic and thermal Free Energies -768.528398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8447 4.2401 2.1659 5.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9436 -105.5074 -107.7711 -16.3495 -2.5119 -3.4951

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