GENERAL INFO

Title: 000191079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -690.040844574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8893 3.4766 0.0001 3.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6731 -98.2443 -102.0968 -10.9012 -0.0016 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -690.040831804 Eh
Zero-point correction 0.207018 Eh
Thermal correction to Energy 0.218698 Eh
Thermal correction to Enthalpy 0.219642 Eh
Thermal correction to Gibbs Free Energy 0.169413 Eh
Sum of electronic and zero-point Energies -689.833814 Eh
Sum of electronic and thermal Energies -689.822134 Eh
Sum of electronic and thermal Enthalpies -689.821190 Eh
Sum of electronic and thermal Free Energies -689.871419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0028 3.4125 0.0001 3.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3162 -97.4157 -102.0963 -11.2838 -0.0020 -0.0036

Report data Creative Commons License
This HTML file Creative Commons License