GENERAL INFO

Title: 000031738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -521.497236890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -0.2787 -0.9573 1.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7245 -76.5065 -78.3636 3.2179 1.6377 1.9037

JOB |

Energies

Energy Value Units
SCF Done: -521.497235160 Eh
Zero-point correction 0.263087 Eh
Thermal correction to Energy 0.274774 Eh
Thermal correction to Enthalpy 0.275718 Eh
Thermal correction to Gibbs Free Energy 0.224472 Eh
Sum of electronic and zero-point Energies -521.234148 Eh
Sum of electronic and thermal Energies -521.222461 Eh
Sum of electronic and thermal Enthalpies -521.221517 Eh
Sum of electronic and thermal Free Energies -521.272764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5759 -0.1567 -0.9696 1.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6086 -77.1273 -78.0403 3.0073 1.8358 1.9439

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