GENERAL INFO

Title: 000141744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -736.196883578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2771 -0.2912 -0.0222 0.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9816 -111.0147 -107.6049 -0.8823 -1.8180 2.9622

JOB |

Energies

Energy Value Units
SCF Done: -736.196946118 Eh
Zero-point correction 0.353574 Eh
Thermal correction to Energy 0.370114 Eh
Thermal correction to Enthalpy 0.371059 Eh
Thermal correction to Gibbs Free Energy 0.309483 Eh
Sum of electronic and zero-point Energies -735.843372 Eh
Sum of electronic and thermal Energies -735.826832 Eh
Sum of electronic and thermal Enthalpies -735.825888 Eh
Sum of electronic and thermal Free Energies -735.887463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 -0.2587 0.0002 0.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0878 -109.9970 -108.6163 0.9094 -1.6116 -3.4345

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