GENERAL INFO

Title: 000156869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -767.345798421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1694 1.3557 -0.0002 1.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7905 -93.8675 -118.4222 -5.4392 -0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -767.345785732 Eh
Zero-point correction 0.241443 Eh
Thermal correction to Energy 0.255051 Eh
Thermal correction to Enthalpy 0.255995 Eh
Thermal correction to Gibbs Free Energy 0.201016 Eh
Sum of electronic and zero-point Energies -767.104342 Eh
Sum of electronic and thermal Energies -767.090735 Eh
Sum of electronic and thermal Enthalpies -767.089791 Eh
Sum of electronic and thermal Free Energies -767.144770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1989 -1.3298 0.0002 1.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6782 -94.1003 -118.4220 5.1464 0.0003 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License