GENERAL INFO

Title: 000044808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28535
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: -370.462226688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1148 -0.0440 -0.3689 1.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7181 -58.1484 -60.7431 1.1509 -1.4264 0.6206

JOB |

Energies

Energy Value Units
SCF Done: -370.462190762 Eh
Zero-point correction 0.257847 Eh
Thermal correction to Energy 0.270300 Eh
Thermal correction to Enthalpy 0.271244 Eh
Thermal correction to Gibbs Free Energy 0.219053 Eh
Sum of electronic and zero-point Energies -370.204344 Eh
Sum of electronic and thermal Energies -370.191891 Eh
Sum of electronic and thermal Enthalpies -370.190947 Eh
Sum of electronic and thermal Free Energies -370.243138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1240 -0.0216 0.3420 1.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6623 -58.1823 -60.7182 -1.1188 -1.5210 -0.5723

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