GENERAL INFO

Title: 000145762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -920.781983252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7475 0.8865 0.0002 1.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9808 -107.8161 -142.8104 -7.3708 -0.0007 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -920.781974389 Eh
Zero-point correction 0.287191 Eh
Thermal correction to Energy 0.303401 Eh
Thermal correction to Enthalpy 0.304345 Eh
Thermal correction to Gibbs Free Energy 0.243890 Eh
Sum of electronic and zero-point Energies -920.494784 Eh
Sum of electronic and thermal Energies -920.478573 Eh
Sum of electronic and thermal Enthalpies -920.477629 Eh
Sum of electronic and thermal Free Energies -920.538084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7568 0.8680 0.0002 1.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9297 -108.0262 -142.8104 -7.2473 -0.0005 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License