GENERAL INFO

Title: 000046457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31156
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: -521.491063432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9933 -0.9821 0.3079 1.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7803 -75.6179 -80.8031 0.4955 -1.0036 -0.1979

JOB |

Energies

Energy Value Units
SCF Done: -521.491090916 Eh
Zero-point correction 0.261525 Eh
Thermal correction to Energy 0.273677 Eh
Thermal correction to Enthalpy 0.274621 Eh
Thermal correction to Gibbs Free Energy 0.223860 Eh
Sum of electronic and zero-point Energies -521.229566 Eh
Sum of electronic and thermal Energies -521.217414 Eh
Sum of electronic and thermal Enthalpies -521.216470 Eh
Sum of electronic and thermal Free Energies -521.267231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8691 1.0937 0.3083 1.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9674 -75.8443 -80.7899 0.4449 1.2146 0.0800

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