GENERAL INFO

Title: 000142664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76203
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: -368.068821029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2972 0.0002 0.0005 1.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2379 -54.7669 -54.7570 0.0007 0.0077 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -368.068812900 Eh
Zero-point correction 0.217455 Eh
Thermal correction to Energy 0.225809 Eh
Thermal correction to Enthalpy 0.226753 Eh
Thermal correction to Gibbs Free Energy 0.184733 Eh
Sum of electronic and zero-point Energies -367.851358 Eh
Sum of electronic and thermal Energies -367.843004 Eh
Sum of electronic and thermal Enthalpies -367.842060 Eh
Sum of electronic and thermal Free Energies -367.884080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2971 -0.0012 -0.0004 1.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3462 -54.7572 -54.7667 0.0117 0.0014 0.0001

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