GENERAL INFO

Title: 000264794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N
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: -368.045125562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3868 -0.0150 0.6992 0.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3270 -56.7946 -56.9291 0.2020 -0.3868 -0.3563

JOB |

Energies

Energy Value Units
SCF Done: -368.045138915 Eh
Zero-point correction 0.214604 Eh
Thermal correction to Energy 0.224134 Eh
Thermal correction to Enthalpy 0.225078 Eh
Thermal correction to Gibbs Free Energy 0.180554 Eh
Sum of electronic and zero-point Energies -367.830534 Eh
Sum of electronic and thermal Energies -367.821005 Eh
Sum of electronic and thermal Enthalpies -367.820061 Eh
Sum of electronic and thermal Free Energies -367.864585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3847 0.0015 0.7006 0.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3418 -56.8078 -56.9547 0.1591 0.3725 0.3295

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