GENERAL INFO

Title: 000037766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25315
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: -767.349655203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5809 -0.9111 0.0085 1.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3777 -99.0157 -118.3301 1.9270 -0.2243 -0.3091

JOB |

Energies

Energy Value Units
SCF Done: -767.349656602 Eh
Zero-point correction 0.240809 Eh
Thermal correction to Energy 0.254682 Eh
Thermal correction to Enthalpy 0.255626 Eh
Thermal correction to Gibbs Free Energy 0.200253 Eh
Sum of electronic and zero-point Energies -767.108847 Eh
Sum of electronic and thermal Energies -767.094975 Eh
Sum of electronic and thermal Enthalpies -767.094031 Eh
Sum of electronic and thermal Free Energies -767.149403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 -0.9294 -0.0012 1.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4091 -98.9864 -118.3361 -1.7266 0.0026 -0.0039

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