GENERAL INFO

Title: 000263244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O
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: -767.332445164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1809 1.1118 0.2815 1.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2811 -88.5269 -115.4010 -3.7278 0.5567 1.7381

JOB |

Energies

Energy Value Units
SCF Done: -767.332439511 Eh
Zero-point correction 0.240479 Eh
Thermal correction to Energy 0.253996 Eh
Thermal correction to Enthalpy 0.254940 Eh
Thermal correction to Gibbs Free Energy 0.201069 Eh
Sum of electronic and zero-point Energies -767.091961 Eh
Sum of electronic and thermal Energies -767.078444 Eh
Sum of electronic and thermal Enthalpies -767.077500 Eh
Sum of electronic and thermal Free Energies -767.131370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1942 -1.0979 0.2798 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2029 -88.7103 -115.4230 -3.7341 -0.5624 -1.6463

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