GENERAL INFO

Title: 3_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305462
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: -328.893319345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3429 0.1179 0.7741 0.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7730 -48.4623 -52.8504 -0.6688 -0.0397 -2.0454

JOB |

Energies

Energy Value Units
SCF Done: -328.893319345 Eh
Zero-point correction 0.189600 Eh
Thermal correction to Energy 0.198441 Eh
Thermal correction to Enthalpy 0.199385 Eh
Thermal correction to Gibbs Free Energy 0.156784 Eh
Sum of electronic and zero-point Energies -328.703720 Eh
Sum of electronic and thermal Energies -328.694878 Eh
Sum of electronic and thermal Enthalpies -328.693934 Eh
Sum of electronic and thermal Free Energies -328.736535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3429 0.1179 0.7741 0.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7730 -48.4623 -52.8504 -0.6688 -0.0397 -2.0454

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