GENERAL INFO

Title: 000087204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2
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: -535.161247774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1174 -0.1570 0.0023 0.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5633 -79.0646 -79.0724 -1.6228 0.1284 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -535.161236765 Eh
Zero-point correction 0.201925 Eh
Thermal correction to Energy 0.213936 Eh
Thermal correction to Enthalpy 0.214880 Eh
Thermal correction to Gibbs Free Energy 0.164020 Eh
Sum of electronic and zero-point Energies -534.959312 Eh
Sum of electronic and thermal Energies -534.947301 Eh
Sum of electronic and thermal Enthalpies -534.946356 Eh
Sum of electronic and thermal Free Energies -534.997217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1193 -0.1556 0.0018 0.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5951 -79.0311 -79.0728 1.8820 0.0013 -0.0028

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