GENERAL INFO

Title: 000019413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -532.686024769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3428 -1.7003 1.3763 5.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6191 -84.3364 -72.8450 0.7747 5.7063 -8.8128

JOB |

Energies

Energy Value Units
SCF Done: -532.686036008 Eh
Zero-point correction 0.156007 Eh
Thermal correction to Energy 0.167678 Eh
Thermal correction to Enthalpy 0.168622 Eh
Thermal correction to Gibbs Free Energy 0.115579 Eh
Sum of electronic and zero-point Energies -532.530029 Eh
Sum of electronic and thermal Energies -532.518358 Eh
Sum of electronic and thermal Enthalpies -532.517414 Eh
Sum of electronic and thermal Free Energies -532.570457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4352 -0.5362 -1.8715 5.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2420 -89.4144 -67.8759 -3.6549 4.2321 0.0280

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