GENERAL INFO

Title: 000271128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28
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: -777.850479195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4672 -129.2974 -116.2966 0.0006 -0.5343 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -777.850470402 Eh
Zero-point correction 0.422486 Eh
Thermal correction to Energy 0.444101 Eh
Thermal correction to Enthalpy 0.445045 Eh
Thermal correction to Gibbs Free Energy 0.370934 Eh
Sum of electronic and zero-point Energies -777.427985 Eh
Sum of electronic and thermal Energies -777.406369 Eh
Sum of electronic and thermal Enthalpies -777.405425 Eh
Sum of electronic and thermal Free Energies -777.479536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4494 -129.2973 -116.3146 0.0001 -0.4852 -0.0009

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