GENERAL INFO

Title: 000139543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20
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: -430.500587669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.3308 -0.2124 0.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7949 -73.2847 -67.4075 -0.0083 -0.0109 0.9238

JOB |

Energies

Energy Value Units
SCF Done: -430.500501847 Eh
Zero-point correction 0.278047 Eh
Thermal correction to Energy 0.292718 Eh
Thermal correction to Enthalpy 0.293662 Eh
Thermal correction to Gibbs Free Energy 0.232728 Eh
Sum of electronic and zero-point Energies -430.222455 Eh
Sum of electronic and thermal Energies -430.207784 Eh
Sum of electronic and thermal Enthalpies -430.206840 Eh
Sum of electronic and thermal Free Energies -430.267774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.1859 -0.3464 0.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7924 -72.6825 -68.0117 0.0034 0.0007 2.0138

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