GENERAL INFO

Title: 000070525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -523.059958345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1764 -0.0333 0.4505 3.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9043 -70.7731 -64.4833 -0.1985 -0.0594 -0.0737

JOB |

Energies

Energy Value Units
SCF Done: -523.059952754 Eh
Zero-point correction 0.296235 Eh
Thermal correction to Energy 0.310130 Eh
Thermal correction to Enthalpy 0.311075 Eh
Thermal correction to Gibbs Free Energy 0.256452 Eh
Sum of electronic and zero-point Energies -522.763718 Eh
Sum of electronic and thermal Energies -522.749822 Eh
Sum of electronic and thermal Enthalpies -522.748878 Eh
Sum of electronic and thermal Free Energies -522.803501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4744 0.0038 -0.5197 2.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7281 -70.7733 -64.4715 0.0080 -0.0837 -0.1308

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