GENERAL INFO

Title: 000077025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -495.882966596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4515 -4.4273 0.0119 4.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2788 -73.3554 -66.3798 -5.5273 0.0121 0.0377

JOB |

Energies

Energy Value Units
SCF Done: -495.882968586 Eh
Zero-point correction 0.175945 Eh
Thermal correction to Energy 0.184523 Eh
Thermal correction to Enthalpy 0.185467 Eh
Thermal correction to Gibbs Free Energy 0.141774 Eh
Sum of electronic and zero-point Energies -495.707024 Eh
Sum of electronic and thermal Energies -495.698446 Eh
Sum of electronic and thermal Enthalpies -495.697502 Eh
Sum of electronic and thermal Free Energies -495.741194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4094 4.4313 -0.0211 4.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1450 -74.0316 -66.3800 5.2567 -0.0229 0.0546

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