GENERAL INFO

Title: 000187411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -845.840699599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2685 1.2509 0.1252 1.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7318 -110.4580 -128.8965 5.3683 -0.5562 -1.7290

JOB |

Energies

Energy Value Units
SCF Done: -845.840697207 Eh
Zero-point correction 0.295975 Eh
Thermal correction to Energy 0.312515 Eh
Thermal correction to Enthalpy 0.313459 Eh
Thermal correction to Gibbs Free Energy 0.253139 Eh
Sum of electronic and zero-point Energies -845.544723 Eh
Sum of electronic and thermal Energies -845.528182 Eh
Sum of electronic and thermal Enthalpies -845.527238 Eh
Sum of electronic and thermal Free Energies -845.587559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2284 1.2912 0.1142 1.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1736 -110.1792 -128.8103 5.7426 -0.1235 -1.9968

Report data Creative Commons License
This HTML file Creative Commons License