GENERAL INFO

Title: 000075908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -404.957620026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7641 0.0004 0.4657 1.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7828 -55.1363 -66.1174 0.0051 3.3655 -0.0185

JOB |

Energies

Energy Value Units
SCF Done: -404.957618698 Eh
Zero-point correction 0.198069 Eh
Thermal correction to Energy 0.208593 Eh
Thermal correction to Enthalpy 0.209537 Eh
Thermal correction to Gibbs Free Energy 0.161761 Eh
Sum of electronic and zero-point Energies -404.759550 Eh
Sum of electronic and thermal Energies -404.749026 Eh
Sum of electronic and thermal Enthalpies -404.748082 Eh
Sum of electronic and thermal Free Energies -404.795858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7666 -0.0002 0.4562 1.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3986 -55.1363 -66.1716 -0.0017 3.2703 0.0013

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