GENERAL INFO

Title: 000055279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37187
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: -767.347219543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0105 0.9103 0.0001 1.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8889 -86.9000 -118.4484 3.9666 -0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -767.347224826 Eh
Zero-point correction 0.241273 Eh
Thermal correction to Energy 0.254828 Eh
Thermal correction to Enthalpy 0.255772 Eh
Thermal correction to Gibbs Free Energy 0.201225 Eh
Sum of electronic and zero-point Energies -767.105952 Eh
Sum of electronic and thermal Energies -767.092397 Eh
Sum of electronic and thermal Enthalpies -767.091453 Eh
Sum of electronic and thermal Free Energies -767.146000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0025 0.9189 0.0001 1.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9493 -86.9124 -118.4487 3.8476 -0.0001 0.0006

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