GENERAL INFO

Title: 000042292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -619.654058954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1818 0.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7494 -87.8224 -101.8095 0.0082 -0.0002 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -619.654061307 Eh
Zero-point correction 0.288632 Eh
Thermal correction to Energy 0.304050 Eh
Thermal correction to Enthalpy 0.304995 Eh
Thermal correction to Gibbs Free Energy 0.241218 Eh
Sum of electronic and zero-point Energies -619.365429 Eh
Sum of electronic and thermal Energies -619.350011 Eh
Sum of electronic and thermal Enthalpies -619.349067 Eh
Sum of electronic and thermal Free Energies -619.412844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1818 0.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7495 -87.8223 -101.8232 0.0270 -0.0001 0.0003

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