GENERAL INFO

Title: 8_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305418
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: -328.900035313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 1.1677 -0.8083 1.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3046 -48.3160 -52.9376 -0.4105 -1.5262 -0.1667

JOB |

Energies

Energy Value Units
SCF Done: -328.900035313 Eh
Zero-point correction 0.191368 Eh
Thermal correction to Energy 0.199616 Eh
Thermal correction to Enthalpy 0.200560 Eh
Thermal correction to Gibbs Free Energy 0.159102 Eh
Sum of electronic and zero-point Energies -328.708667 Eh
Sum of electronic and thermal Energies -328.700419 Eh
Sum of electronic and thermal Enthalpies -328.699475 Eh
Sum of electronic and thermal Free Energies -328.740933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 1.1677 -0.8083 1.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3046 -48.3160 -52.9376 -0.4105 -1.5262 -0.1667

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