GENERAL INFO

Title: 1_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305442
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C8H15N
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -368.162072351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7907 -0.8121 1.0555 1.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9167 -55.3016 -60.4685 0.3640 1.9331 -0.6305

JOB |

Energies

Energy Value Units
SCF Done: -368.162072351 Eh
Zero-point correction 0.219119 Eh
Thermal correction to Energy 0.228637 Eh
Thermal correction to Enthalpy 0.229582 Eh
Thermal correction to Gibbs Free Energy 0.185405 Eh
Sum of electronic and zero-point Energies -367.942954 Eh
Sum of electronic and thermal Energies -367.933435 Eh
Sum of electronic and thermal Enthalpies -367.932491 Eh
Sum of electronic and thermal Free Energies -367.976668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7907 -0.8121 1.0555 1.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9167 -55.3016 -60.4685 0.3640 1.9331 -0.6305

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