GENERAL INFO

Title: 000118442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1
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: -409.712568337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3263 -0.4967 -0.6750 0.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0333 -67.5099 -66.6268 -0.4291 -0.3434 -1.5837

JOB |

Energies

Energy Value Units
SCF Done: -409.712537156 Eh
Zero-point correction 0.284326 Eh
Thermal correction to Energy 0.297774 Eh
Thermal correction to Enthalpy 0.298719 Eh
Thermal correction to Gibbs Free Energy 0.246701 Eh
Sum of electronic and zero-point Energies -409.428212 Eh
Sum of electronic and thermal Energies -409.414763 Eh
Sum of electronic and thermal Enthalpies -409.413819 Eh
Sum of electronic and thermal Free Energies -409.465836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2956 0.4873 -0.6953 0.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1037 -67.3309 -66.7885 -0.5465 0.4505 1.6125

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