GENERAL INFO

Title: 000069834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -327.627208734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3410 0.0000 2.5052 4.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2743 -47.5297 -49.1373 -0.0005 -5.4657 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -327.627208529 Eh
Zero-point correction 0.165828 Eh
Thermal correction to Energy 0.173368 Eh
Thermal correction to Enthalpy 0.174312 Eh
Thermal correction to Gibbs Free Energy 0.134132 Eh
Sum of electronic and zero-point Energies -327.461380 Eh
Sum of electronic and thermal Energies -327.453841 Eh
Sum of electronic and thermal Enthalpies -327.452897 Eh
Sum of electronic and thermal Free Energies -327.493076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2877 0.0000 2.5747 4.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9065 -47.5297 -49.4085 0.0000 -6.0155 0.0000

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