GENERAL INFO

Title: 000023880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18
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: -695.775233716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.7404 -0.0002 0.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7274 -96.3711 -111.5893 -0.0005 -0.4777 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -695.775232950 Eh
Zero-point correction 0.299750 Eh
Thermal correction to Energy 0.316124 Eh
Thermal correction to Enthalpy 0.317068 Eh
Thermal correction to Gibbs Free Energy 0.256967 Eh
Sum of electronic and zero-point Energies -695.475483 Eh
Sum of electronic and thermal Energies -695.459109 Eh
Sum of electronic and thermal Enthalpies -695.458165 Eh
Sum of electronic and thermal Free Energies -695.518266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.7404 0.0002 0.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7176 -96.5317 -111.5993 0.0006 -0.1609 0.0000

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