GENERAL INFO

Title: 000005504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -497.078800184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0077 -2.2197 2.0285 3.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2004 -70.9006 -69.7641 2.7820 -3.7822 4.5033

JOB |

Energies

Energy Value Units
SCF Done: -497.078845292 Eh
Zero-point correction 0.199491 Eh
Thermal correction to Energy 0.210091 Eh
Thermal correction to Enthalpy 0.211035 Eh
Thermal correction to Gibbs Free Energy 0.160902 Eh
Sum of electronic and zero-point Energies -496.879355 Eh
Sum of electronic and thermal Energies -496.868754 Eh
Sum of electronic and thermal Enthalpies -496.867810 Eh
Sum of electronic and thermal Free Energies -496.917943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2417 0.7737 2.8138 3.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5490 -66.3749 -73.8498 -2.1356 -4.4096 -1.8853

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