GENERAL INFO

Title: 000038064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 2
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: -881.681892931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1848 0.2229 -0.8075 1.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2447 -98.9725 -134.0680 -7.1482 7.0427 2.9414

JOB |

Energies

Energy Value Units
SCF Done: -881.681900188 Eh
Zero-point correction 0.272661 Eh
Thermal correction to Energy 0.288657 Eh
Thermal correction to Enthalpy 0.289601 Eh
Thermal correction to Gibbs Free Energy 0.229250 Eh
Sum of electronic and zero-point Energies -881.409240 Eh
Sum of electronic and thermal Energies -881.393243 Eh
Sum of electronic and thermal Enthalpies -881.392299 Eh
Sum of electronic and thermal Free Energies -881.452650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1793 -0.2225 -0.8159 1.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0986 -98.9959 -134.2099 -6.9404 -6.9974 -2.4375

Report data Creative Commons License
This HTML file Creative Commons License