GENERAL INFO

Title: 000181992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -769.684258316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1991 3.4954 0.1239 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2301 -105.8969 -120.0860 8.0589 -0.2402 0.4487

JOB |

Energies

Energy Value Units
SCF Done: -769.684252586 Eh
Zero-point correction 0.280359 Eh
Thermal correction to Energy 0.297812 Eh
Thermal correction to Enthalpy 0.298757 Eh
Thermal correction to Gibbs Free Energy 0.230726 Eh
Sum of electronic and zero-point Energies -769.403894 Eh
Sum of electronic and thermal Energies -769.386440 Eh
Sum of electronic and thermal Enthalpies -769.385496 Eh
Sum of electronic and thermal Free Energies -769.453526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1551 3.5122 0.0323 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8969 -106.3586 -120.1043 -7.4897 -0.3345 0.0607

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