GENERAL INFO

Title: 000093588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 3
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: -779.485532146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4762 3.4383 0.0413 8.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1950 -103.1851 -113.2451 -7.7412 -0.1331 -0.7502

JOB |

Energies

Energy Value Units
SCF Done: -779.485524347 Eh
Zero-point correction 0.225949 Eh
Thermal correction to Energy 0.241578 Eh
Thermal correction to Enthalpy 0.242522 Eh
Thermal correction to Gibbs Free Energy 0.182825 Eh
Sum of electronic and zero-point Energies -779.259575 Eh
Sum of electronic and thermal Energies -779.243947 Eh
Sum of electronic and thermal Enthalpies -779.243002 Eh
Sum of electronic and thermal Free Energies -779.302699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2606 -3.8721 0.0745 8.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1048 -104.9040 -113.2315 -9.6144 0.2427 1.0267

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