GENERAL INFO

Title: 000007617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -406.036119224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0032 -0.6511 0.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3400 -63.3667 -59.1213 0.0041 0.0177 0.0113

JOB |

Energies

Energy Value Units
SCF Done: -406.036141834 Eh
Zero-point correction 0.215185 Eh
Thermal correction to Energy 0.227390 Eh
Thermal correction to Enthalpy 0.228334 Eh
Thermal correction to Gibbs Free Energy 0.176040 Eh
Sum of electronic and zero-point Energies -405.820957 Eh
Sum of electronic and thermal Energies -405.808752 Eh
Sum of electronic and thermal Enthalpies -405.807807 Eh
Sum of electronic and thermal Free Energies -405.860102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0011 0.6511 0.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3399 -63.3660 -59.1847 -0.0050 -0.0115 0.0267

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