GENERAL INFO

Title: 000149502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -767.312796417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 -1.9111 0.9054 2.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4427 -100.5636 -114.1877 8.9965 -2.7944 1.7961

JOB |

Energies

Energy Value Units
SCF Done: -767.312796702 Eh
Zero-point correction 0.241049 Eh
Thermal correction to Energy 0.254381 Eh
Thermal correction to Enthalpy 0.255325 Eh
Thermal correction to Gibbs Free Energy 0.201227 Eh
Sum of electronic and zero-point Energies -767.071747 Eh
Sum of electronic and thermal Energies -767.058416 Eh
Sum of electronic and thermal Enthalpies -767.057472 Eh
Sum of electronic and thermal Free Energies -767.111569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6636 1.8617 0.9199 2.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6248 -99.2438 -114.1976 9.0908 2.9841 -1.4294

Report data Creative Commons License
This HTML file Creative Commons License