GENERAL INFO

Title: 000079037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -368.070658923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3314 -0.0003 0.9454 1.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5269 -55.2435 -59.2189 0.0001 -0.2301 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -368.070664695 Eh
Zero-point correction 0.218227 Eh
Thermal correction to Energy 0.226302 Eh
Thermal correction to Enthalpy 0.227247 Eh
Thermal correction to Gibbs Free Energy 0.186409 Eh
Sum of electronic and zero-point Energies -367.852438 Eh
Sum of electronic and thermal Energies -367.844362 Eh
Sum of electronic and thermal Enthalpies -367.843418 Eh
Sum of electronic and thermal Free Energies -367.884256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 0.0000 0.9565 1.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5248 -55.2433 -59.2535 0.0000 0.0804 0.0000

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