GENERAL INFO

Title: 000061670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -456.640986742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9467 -0.3890 -0.0004 1.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2584 -64.8732 -66.8285 -3.7456 0.0004 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -456.640934193 Eh
Zero-point correction 0.147999 Eh
Thermal correction to Energy 0.156473 Eh
Thermal correction to Enthalpy 0.157417 Eh
Thermal correction to Gibbs Free Energy 0.114614 Eh
Sum of electronic and zero-point Energies -456.492935 Eh
Sum of electronic and thermal Energies -456.484462 Eh
Sum of electronic and thermal Enthalpies -456.483517 Eh
Sum of electronic and thermal Free Energies -456.526320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9722 0.3197 0.0004 1.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9440 -64.2995 -66.8277 4.6708 -0.0004 0.0007

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