GENERAL INFO

Title: 22_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305373
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C13H21N
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: -562.113102316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1959 -2.2443 0.0009 2.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1406 -83.3400 -90.8443 -0.2733 0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -562.113102316 Eh
Zero-point correction 0.313475 Eh
Thermal correction to Energy 0.328673 Eh
Thermal correction to Enthalpy 0.329618 Eh
Thermal correction to Gibbs Free Energy 0.272162 Eh
Sum of electronic and zero-point Energies -561.799627 Eh
Sum of electronic and thermal Energies -561.784429 Eh
Sum of electronic and thermal Enthalpies -561.783485 Eh
Sum of electronic and thermal Free Energies -561.840941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1959 -2.2443 0.0009 2.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1406 -83.3400 -90.8443 -0.2733 0.0006 0.0005

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