GENERAL INFO

Title: 9_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305438
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: -368.163756373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0327 -0.6866 -0.8879 1.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9379 -53.9518 -59.2483 -1.0435 1.4441 -0.8690

JOB |

Energies

Energy Value Units
SCF Done: -368.163756373 Eh
Zero-point correction 0.219670 Eh
Thermal correction to Energy 0.229266 Eh
Thermal correction to Enthalpy 0.230210 Eh
Thermal correction to Gibbs Free Energy 0.185144 Eh
Sum of electronic and zero-point Energies -367.944086 Eh
Sum of electronic and thermal Energies -367.934490 Eh
Sum of electronic and thermal Enthalpies -367.933546 Eh
Sum of electronic and thermal Free Energies -367.978612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0327 -0.6866 -0.8879 1.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9379 -53.9518 -59.2483 -1.0435 1.4441 -0.8690

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