GENERAL INFO

Title: 000074195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26
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: -776.654918836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0140 0.0001 0.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3306 -114.9112 -127.7792 0.0002 -0.0537 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -776.654918748 Eh
Zero-point correction 0.398830 Eh
Thermal correction to Energy 0.419365 Eh
Thermal correction to Enthalpy 0.420310 Eh
Thermal correction to Gibbs Free Energy 0.350371 Eh
Sum of electronic and zero-point Energies -776.256089 Eh
Sum of electronic and thermal Energies -776.235553 Eh
Sum of electronic and thermal Enthalpies -776.234609 Eh
Sum of electronic and thermal Free Energies -776.304547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0140 0.0001 0.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3305 -114.9110 -127.7793 -0.0004 0.0442 -0.0002

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