GENERAL INFO

Title: 000036486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -482.264232874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4360 0.7034 -0.4953 0.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4380 -66.6467 -74.0063 -5.7461 2.4429 0.1333

JOB |

Energies

Energy Value Units
SCF Done: -482.264266657 Eh
Zero-point correction 0.233454 Eh
Thermal correction to Energy 0.244921 Eh
Thermal correction to Enthalpy 0.245865 Eh
Thermal correction to Gibbs Free Energy 0.195812 Eh
Sum of electronic and zero-point Energies -482.030812 Eh
Sum of electronic and thermal Energies -482.019345 Eh
Sum of electronic and thermal Enthalpies -482.018401 Eh
Sum of electronic and thermal Free Energies -482.068455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4142 -0.7150 0.4972 0.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0533 -66.9252 -74.0502 5.8355 -2.3818 0.2549

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