GENERAL INFO

Title: 000144520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -608.793171441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8255 -3.4216 2.5244 4.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2708 -82.3217 -82.7408 11.7375 0.7169 7.6620

JOB |

Energies

Energy Value Units
SCF Done: -608.793160738 Eh
Zero-point correction 0.170367 Eh
Thermal correction to Energy 0.181545 Eh
Thermal correction to Enthalpy 0.182489 Eh
Thermal correction to Gibbs Free Energy 0.132830 Eh
Sum of electronic and zero-point Energies -608.622794 Eh
Sum of electronic and thermal Energies -608.611616 Eh
Sum of electronic and thermal Enthalpies -608.610671 Eh
Sum of electronic and thermal Free Energies -608.660331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9296 3.3229 2.5784 4.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9408 -82.5060 -83.2705 12.2774 0.1159 -8.0034

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