GENERAL INFO

Title: 000029897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21149
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: -521.506734554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6442 -0.7786 0.8589 1.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4724 -79.1553 -77.4490 4.2229 -5.1446 -2.8870

JOB |

Energies

Energy Value Units
SCF Done: -521.506609336 Eh
Zero-point correction 0.262793 Eh
Thermal correction to Energy 0.274772 Eh
Thermal correction to Enthalpy 0.275717 Eh
Thermal correction to Gibbs Free Energy 0.224105 Eh
Sum of electronic and zero-point Energies -521.243816 Eh
Sum of electronic and thermal Energies -521.231837 Eh
Sum of electronic and thermal Enthalpies -521.230893 Eh
Sum of electronic and thermal Free Energies -521.282504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6535 0.9286 -0.6852 1.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5935 -77.0020 -79.7501 5.3551 -3.5541 -2.5935

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