GENERAL INFO

Title: 000044285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28847
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: -767.351628625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 1.2267 0.0000 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1456 -98.5556 -118.3590 5.1268 0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -767.351656615 Eh
Zero-point correction 0.241145 Eh
Thermal correction to Energy 0.254731 Eh
Thermal correction to Enthalpy 0.255675 Eh
Thermal correction to Gibbs Free Energy 0.201248 Eh
Sum of electronic and zero-point Energies -767.110512 Eh
Sum of electronic and thermal Energies -767.096925 Eh
Sum of electronic and thermal Enthalpies -767.095981 Eh
Sum of electronic and thermal Free Energies -767.150408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2765 1.2443 0.0000 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4358 -98.3741 -118.3595 5.3376 0.0004 0.0005

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