GENERAL INFO

Title: 000096202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -520.240286761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6505 0.0617 -0.0129 1.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5701 -75.1743 -81.3029 0.0571 -0.1696 2.0537

JOB |

Energies

Energy Value Units
SCF Done: -520.240310421 Eh
Zero-point correction 0.235554 Eh
Thermal correction to Energy 0.248633 Eh
Thermal correction to Enthalpy 0.249578 Eh
Thermal correction to Gibbs Free Energy 0.194720 Eh
Sum of electronic and zero-point Energies -520.004756 Eh
Sum of electronic and thermal Energies -519.991677 Eh
Sum of electronic and thermal Enthalpies -519.990733 Eh
Sum of electronic and thermal Free Energies -520.045590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6507 0.0036 0.0007 1.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7844 -74.6223 -81.8580 -0.0146 0.0177 -0.7320

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