GENERAL INFO

Title: 000215114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24
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: -775.441738488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 0.0992 -0.0631 0.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5854 -121.0289 -117.3071 -0.9674 0.3620 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -775.441759764 Eh
Zero-point correction 0.375568 Eh
Thermal correction to Energy 0.395808 Eh
Thermal correction to Enthalpy 0.396752 Eh
Thermal correction to Gibbs Free Energy 0.325239 Eh
Sum of electronic and zero-point Energies -775.066192 Eh
Sum of electronic and thermal Energies -775.045952 Eh
Sum of electronic and thermal Enthalpies -775.045008 Eh
Sum of electronic and thermal Free Energies -775.116520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -0.0989 0.0631 0.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6671 -120.9463 -117.3021 1.5389 -0.3666 -0.0133

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