GENERAL INFO

Title: 000037787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -843.483124592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9293 1.5591 -0.0032 1.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9964 -110.4674 -129.3276 2.5491 -0.2343 0.1808

JOB |

Energies

Energy Value Units
SCF Done: -843.483057618 Eh
Zero-point correction 0.253379 Eh
Thermal correction to Energy 0.267966 Eh
Thermal correction to Enthalpy 0.268910 Eh
Thermal correction to Gibbs Free Energy 0.212253 Eh
Sum of electronic and zero-point Energies -843.229679 Eh
Sum of electronic and thermal Energies -843.215092 Eh
Sum of electronic and thermal Enthalpies -843.214148 Eh
Sum of electronic and thermal Free Energies -843.270804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8900 -1.5819 0.0130 1.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1830 -110.2345 -129.3302 -2.9406 0.0546 0.0349

Report data Creative Commons License
This HTML file Creative Commons License