GENERAL INFO

Title: 000118448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93080
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: -409.700335250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3274 -0.6929 -0.3688 0.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4922 -67.0330 -65.7048 -1.1562 -0.8699 -1.2085

JOB |

Energies

Energy Value Units
SCF Done: -409.700333525 Eh
Zero-point correction 0.284733 Eh
Thermal correction to Energy 0.298388 Eh
Thermal correction to Enthalpy 0.299332 Eh
Thermal correction to Gibbs Free Energy 0.245949 Eh
Sum of electronic and zero-point Energies -409.415601 Eh
Sum of electronic and thermal Energies -409.401945 Eh
Sum of electronic and thermal Enthalpies -409.401001 Eh
Sum of electronic and thermal Free Energies -409.454384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3561 -0.6745 -0.3762 0.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6041 -66.9494 -65.7240 -1.1889 -0.9142 -1.2015

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