GENERAL INFO

Title: 000070760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46815
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: -404.957580781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3465 -1.7435 0.1658 2.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5883 -57.5651 -63.0112 -1.8273 -1.2034 0.7341

JOB |

Energies

Energy Value Units
SCF Done: -404.957535023 Eh
Zero-point correction 0.195902 Eh
Thermal correction to Energy 0.206218 Eh
Thermal correction to Enthalpy 0.207162 Eh
Thermal correction to Gibbs Free Energy 0.158702 Eh
Sum of electronic and zero-point Energies -404.761633 Eh
Sum of electronic and thermal Energies -404.751317 Eh
Sum of electronic and thermal Enthalpies -404.750373 Eh
Sum of electronic and thermal Free Energies -404.798833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5748 -1.5254 0.2704 2.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0646 -57.0587 -63.0895 -2.1029 -1.0004 0.6211

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