GENERAL INFO

Title: 10_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305395
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C6H11N
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: -289.647076902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0728 -1.5820 -1.1590 1.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7702 -41.6229 -45.8490 0.1588 1.4752 1.9444

JOB |

Energies

Energy Value Units
SCF Done: -289.647076902 Eh
Zero-point correction 0.162817 Eh
Thermal correction to Energy 0.169912 Eh
Thermal correction to Enthalpy 0.170857 Eh
Thermal correction to Gibbs Free Energy 0.132199 Eh
Sum of electronic and zero-point Energies -289.484260 Eh
Sum of electronic and thermal Energies -289.477165 Eh
Sum of electronic and thermal Enthalpies -289.476220 Eh
Sum of electronic and thermal Free Energies -289.514877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0728 -1.5820 -1.1590 1.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7702 -41.6229 -45.8490 0.1588 1.4752 1.9444

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