GENERAL INFO

Title: 000032191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19853
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: -843.485933086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9113 -0.6386 0.0000 1.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9172 -97.7886 -129.3886 -7.0374 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -843.485947893 Eh
Zero-point correction 0.254115 Eh
Thermal correction to Energy 0.268291 Eh
Thermal correction to Enthalpy 0.269235 Eh
Thermal correction to Gibbs Free Energy 0.213960 Eh
Sum of electronic and zero-point Energies -843.231833 Eh
Sum of electronic and thermal Energies -843.217657 Eh
Sum of electronic and thermal Enthalpies -843.216713 Eh
Sum of electronic and thermal Free Energies -843.271988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9146 0.6338 0.0000 1.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8435 -97.9130 -129.3888 -7.0167 0.0003 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License