GENERAL INFO

Title: 6_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305437
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C7H13N
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: -328.897003380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0522 0.5165 -0.6970 1.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3080 -46.4117 -53.1261 0.0275 -0.5960 0.1048

JOB |

Energies

Energy Value Units
SCF Done: -328.897003380 Eh
Zero-point correction 0.190492 Eh
Thermal correction to Energy 0.198927 Eh
Thermal correction to Enthalpy 0.199872 Eh
Thermal correction to Gibbs Free Energy 0.158011 Eh
Sum of electronic and zero-point Energies -328.706511 Eh
Sum of electronic and thermal Energies -328.698076 Eh
Sum of electronic and thermal Enthalpies -328.697132 Eh
Sum of electronic and thermal Free Energies -328.738993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0522 0.5165 -0.6970 1.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3080 -46.4117 -53.1261 0.0275 -0.5960 0.1048

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