GENERAL INFO

Title: 000122439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -369.654181559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2947 -0.0105 0.0028 0.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1954 -46.4369 -49.5323 0.0343 0.0145 -0.7588

JOB |

Energies

Energy Value Units
SCF Done: -369.654252726 Eh
Zero-point correction 0.253090 Eh
Thermal correction to Energy 0.263219 Eh
Thermal correction to Enthalpy 0.264163 Eh
Thermal correction to Gibbs Free Energy 0.218201 Eh
Sum of electronic and zero-point Energies -369.401163 Eh
Sum of electronic and thermal Energies -369.391034 Eh
Sum of electronic and thermal Enthalpies -369.390090 Eh
Sum of electronic and thermal Free Energies -369.436052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 -0.0010 0.0004 0.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2116 -46.3492 -49.6176 0.0019 -0.0018 -0.5511

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