GENERAL INFO

Title: 000142382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 1
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: -730.458217605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7813 0.0005 0.1513 4.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3700 -88.5943 -110.6140 -0.0036 -0.6625 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -730.458216984 Eh
Zero-point correction 0.255155 Eh
Thermal correction to Energy 0.269923 Eh
Thermal correction to Enthalpy 0.270867 Eh
Thermal correction to Gibbs Free Energy 0.213526 Eh
Sum of electronic and zero-point Energies -730.203062 Eh
Sum of electronic and thermal Energies -730.188294 Eh
Sum of electronic and thermal Enthalpies -730.187350 Eh
Sum of electronic and thermal Free Energies -730.244691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7836 0.0000 0.0145 4.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8052 -88.5944 -110.5765 0.0000 0.0956 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License