GENERAL INFO

Title: 000032751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -919.788802140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4438 2.9424 -0.8232 3.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5168 -117.1846 -130.7400 12.9618 -3.2269 0.8590

JOB |

Energies

Energy Value Units
SCF Done: -919.788758050 Eh
Zero-point correction 0.279261 Eh
Thermal correction to Energy 0.295601 Eh
Thermal correction to Enthalpy 0.296545 Eh
Thermal correction to Gibbs Free Energy 0.236163 Eh
Sum of electronic and zero-point Energies -919.509497 Eh
Sum of electronic and thermal Energies -919.493157 Eh
Sum of electronic and thermal Enthalpies -919.492213 Eh
Sum of electronic and thermal Free Energies -919.552595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9934 2.5969 0.8351 3.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1358 -111.9323 -130.8006 -11.7267 -3.2242 -0.2793

Report data Creative Commons License
This HTML file Creative Commons License