GENERAL INFO

Title: 000232149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2
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: -495.825838674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7152 -5.0543 0.1464 5.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6047 -78.9887 -64.6311 0.1824 4.1616 -0.1429

JOB |

Energies

Energy Value Units
SCF Done: -495.825839468 Eh
Zero-point correction 0.175762 Eh
Thermal correction to Energy 0.185792 Eh
Thermal correction to Enthalpy 0.186737 Eh
Thermal correction to Gibbs Free Energy 0.140111 Eh
Sum of electronic and zero-point Energies -495.650077 Eh
Sum of electronic and thermal Energies -495.640047 Eh
Sum of electronic and thermal Enthalpies -495.639103 Eh
Sum of electronic and thermal Free Energies -495.685729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4930 -4.8825 -0.0929 5.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6445 -80.0848 -64.4731 -1.1481 3.6317 0.6927

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