GENERAL INFO

Title: 000174535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -370.452049627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4020 0.7921 0.2271 0.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2157 -60.9126 -59.0857 -0.6614 -0.1212 -0.9560

JOB |

Energies

Energy Value Units
SCF Done: -370.452040960 Eh
Zero-point correction 0.257244 Eh
Thermal correction to Energy 0.269606 Eh
Thermal correction to Enthalpy 0.270550 Eh
Thermal correction to Gibbs Free Energy 0.218889 Eh
Sum of electronic and zero-point Energies -370.194797 Eh
Sum of electronic and thermal Energies -370.182435 Eh
Sum of electronic and thermal Enthalpies -370.181491 Eh
Sum of electronic and thermal Free Energies -370.233152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4176 -0.7318 -0.3618 0.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1839 -60.6007 -59.4406 0.5803 0.2176 -1.2015

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