GENERAL INFO

Title: 000250673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2
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: -498.260772340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1836 -0.0484 -0.1321 0.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0846 -69.4565 -76.3050 1.5418 4.6798 -8.2428

JOB |

Energies

Energy Value Units
SCF Done: -498.260692128 Eh
Zero-point correction 0.223201 Eh
Thermal correction to Energy 0.233700 Eh
Thermal correction to Enthalpy 0.234645 Eh
Thermal correction to Gibbs Free Energy 0.186341 Eh
Sum of electronic and zero-point Energies -498.037492 Eh
Sum of electronic and thermal Energies -498.026992 Eh
Sum of electronic and thermal Enthalpies -498.026048 Eh
Sum of electronic and thermal Free Energies -498.074351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1834 -0.0985 -0.1009 0.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1399 -68.3784 -77.3786 -3.4673 -3.4169 -7.7348

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