GENERAL INFO

Title: 000073985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42866
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: -370.468542224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2691 1.0370 0.7412 1.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3404 -59.8946 -60.7599 -4.9912 -2.5211 -2.2541

JOB |

Energies

Energy Value Units
SCF Done: -370.468479201 Eh
Zero-point correction 0.258008 Eh
Thermal correction to Energy 0.270671 Eh
Thermal correction to Enthalpy 0.271616 Eh
Thermal correction to Gibbs Free Energy 0.218211 Eh
Sum of electronic and zero-point Energies -370.210471 Eh
Sum of electronic and thermal Energies -370.197808 Eh
Sum of electronic and thermal Enthalpies -370.196864 Eh
Sum of electronic and thermal Free Energies -370.250269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2834 0.9186 0.8793 1.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2462 -59.3329 -61.4429 -4.5133 -3.1148 -2.1111

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