GENERAL INFO

Title: 000034809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -689.065474800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2567 0.0403 -0.0019 3.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8575 -81.9807 -99.4988 9.0240 -0.1214 -0.1522

JOB |

Energies

Energy Value Units
SCF Done: -689.065467355 Eh
Zero-point correction 0.198972 Eh
Thermal correction to Energy 0.210734 Eh
Thermal correction to Enthalpy 0.211678 Eh
Thermal correction to Gibbs Free Energy 0.161719 Eh
Sum of electronic and zero-point Energies -688.866496 Eh
Sum of electronic and thermal Energies -688.854733 Eh
Sum of electronic and thermal Enthalpies -688.853789 Eh
Sum of electronic and thermal Free Energies -688.903749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2569 -0.0161 0.0017 3.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8665 -82.2856 -99.5003 8.5774 0.0153 0.0027

Report data Creative Commons License
This HTML file Creative Commons License