GENERAL INFO

Title: 000144940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79688
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: -368.029746383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3107 -0.4476 -0.4731 1.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2556 -55.6491 -58.3003 0.7722 0.1325 1.4079

JOB |

Energies

Energy Value Units
SCF Done: -368.029725437 Eh
Zero-point correction 0.212950 Eh
Thermal correction to Energy 0.223722 Eh
Thermal correction to Enthalpy 0.224666 Eh
Thermal correction to Gibbs Free Energy 0.176498 Eh
Sum of electronic and zero-point Energies -367.816776 Eh
Sum of electronic and thermal Energies -367.806004 Eh
Sum of electronic and thermal Enthalpies -367.805060 Eh
Sum of electronic and thermal Free Energies -367.853227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3184 0.3460 -0.5325 1.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1835 -55.6989 -58.2178 0.9764 0.0477 -1.4661

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