GENERAL INFO

Title: 000069534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 N 2
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: -464.994125008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2857 -0.4042 -1.0363 1.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6819 -71.9743 -69.4208 -12.4975 7.2405 2.0385

JOB |

Energies

Energy Value Units
SCF Done: -464.994114443 Eh
Zero-point correction 0.303186 Eh
Thermal correction to Energy 0.318628 Eh
Thermal correction to Enthalpy 0.319572 Eh
Thermal correction to Gibbs Free Energy 0.259295 Eh
Sum of electronic and zero-point Energies -464.690928 Eh
Sum of electronic and thermal Energies -464.675487 Eh
Sum of electronic and thermal Enthalpies -464.674543 Eh
Sum of electronic and thermal Free Energies -464.734820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2888 -0.4310 1.0215 1.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4251 -72.1104 -69.6057 12.4557 7.4708 -2.2036

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