GENERAL INFO

Title: 000005964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.558575143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9677 0.0001 0.8257 7.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5697 -53.3949 -62.8436 0.0007 1.5937 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -444.558574476 Eh
Zero-point correction 0.240544 Eh
Thermal correction to Energy 0.251701 Eh
Thermal correction to Enthalpy 0.252645 Eh
Thermal correction to Gibbs Free Energy 0.204156 Eh
Sum of electronic and zero-point Energies -444.318030 Eh
Sum of electronic and thermal Energies -444.306874 Eh
Sum of electronic and thermal Enthalpies -444.305929 Eh
Sum of electronic and thermal Free Energies -444.354419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1184 0.0000 0.6441 6.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9087 -53.3949 -62.8743 0.0001 -2.0771 -0.0001

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