GENERAL INFO

Title: 000181500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22
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: -698.148022349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4518 0.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0188 -106.8289 -108.2737 -1.2880 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -698.147887989 Eh
Zero-point correction 0.343145 Eh
Thermal correction to Energy 0.359714 Eh
Thermal correction to Enthalpy 0.360658 Eh
Thermal correction to Gibbs Free Energy 0.299530 Eh
Sum of electronic and zero-point Energies -697.804743 Eh
Sum of electronic and thermal Energies -697.788174 Eh
Sum of electronic and thermal Enthalpies -697.787230 Eh
Sum of electronic and thermal Free Energies -697.848358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4529 0.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3575 -106.4923 -108.3859 1.7808 0.0000 0.0000

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