GENERAL INFO

Title: 000084774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -410.089690261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1614 -0.2921 -0.0045 10.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5411 -58.4141 -57.5404 -1.2838 -0.0259 -0.0179

JOB |

Energies

Energy Value Units
SCF Done: -410.089694787 Eh
Zero-point correction 0.300086 Eh
Thermal correction to Energy 0.313928 Eh
Thermal correction to Enthalpy 0.314872 Eh
Thermal correction to Gibbs Free Energy 0.259719 Eh
Sum of electronic and zero-point Energies -409.789608 Eh
Sum of electronic and thermal Energies -409.775767 Eh
Sum of electronic and thermal Enthalpies -409.774822 Eh
Sum of electronic and thermal Free Energies -409.829976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0791 -0.0434 0.0025 10.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8749 -58.4447 -57.5400 0.5865 -0.0128 0.0012

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