GENERAL INFO

Title: 000074867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -691.233442795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1252 3.2291 -0.0001 3.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2538 -94.0283 -104.3144 11.4923 -0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -691.233443568 Eh
Zero-point correction 0.227861 Eh
Thermal correction to Energy 0.241076 Eh
Thermal correction to Enthalpy 0.242021 Eh
Thermal correction to Gibbs Free Energy 0.187906 Eh
Sum of electronic and zero-point Energies -691.005582 Eh
Sum of electronic and thermal Energies -690.992367 Eh
Sum of electronic and thermal Enthalpies -690.991423 Eh
Sum of electronic and thermal Free Energies -691.045537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1697 3.2133 0.0001 3.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3592 -93.5916 -104.3141 -11.3348 -0.0003 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License