GENERAL INFO

Title: 000263778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167426
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: -495.756150991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -6.3623 -0.0050 6.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2024 -81.7034 -68.7040 -0.0003 -2.1316 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -495.756137334 Eh
Zero-point correction 0.170911 Eh
Thermal correction to Energy 0.182100 Eh
Thermal correction to Enthalpy 0.183044 Eh
Thermal correction to Gibbs Free Energy 0.133486 Eh
Sum of electronic and zero-point Energies -495.585226 Eh
Sum of electronic and thermal Energies -495.574038 Eh
Sum of electronic and thermal Enthalpies -495.573093 Eh
Sum of electronic and thermal Free Energies -495.622652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3622 0.0163 -0.0007 6.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8278 -77.3588 -68.5481 -0.0202 0.0173 -1.7881

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