GENERAL INFO

Title: 000266969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2
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: -459.015857557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8130 0.4469 -2.5457 3.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5470 -63.8432 -66.2969 -15.4788 8.0477 4.1780

JOB |

Energies

Energy Value Units
SCF Done: -459.015857390 Eh
Zero-point correction 0.190602 Eh
Thermal correction to Energy 0.202288 Eh
Thermal correction to Enthalpy 0.203233 Eh
Thermal correction to Gibbs Free Energy 0.151341 Eh
Sum of electronic and zero-point Energies -458.825255 Eh
Sum of electronic and thermal Energies -458.813569 Eh
Sum of electronic and thermal Enthalpies -458.812625 Eh
Sum of electronic and thermal Free Energies -458.864517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7268 -0.5320 2.6220 3.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6294 -63.9000 -66.8672 15.3669 -8.5481 4.6700

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