GENERAL INFO

Title: 000123507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -369.284006476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8636 -0.6621 0.4658 1.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0433 -56.7671 -56.1982 2.5813 -2.0534 -0.2972

JOB |

Energies

Energy Value Units
SCF Done: -369.283996160 Eh
Zero-point correction 0.237984 Eh
Thermal correction to Energy 0.248262 Eh
Thermal correction to Enthalpy 0.249207 Eh
Thermal correction to Gibbs Free Energy 0.203617 Eh
Sum of electronic and zero-point Energies -369.046012 Eh
Sum of electronic and thermal Energies -369.035734 Eh
Sum of electronic and thermal Enthalpies -369.034790 Eh
Sum of electronic and thermal Free Energies -369.080379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8437 -0.6815 -0.4742 1.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9182 -56.9654 -56.2329 -2.8048 -2.1402 0.1963

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