GENERAL INFO

Title: 000179538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -726.539489784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3168 -114.2909 -91.9816 -0.0053 -0.4721 0.0571

JOB |

Energies

Energy Value Units
SCF Done: -726.539489140 Eh
Zero-point correction 0.251388 Eh
Thermal correction to Energy 0.267337 Eh
Thermal correction to Enthalpy 0.268281 Eh
Thermal correction to Gibbs Free Energy 0.206186 Eh
Sum of electronic and zero-point Energies -726.288101 Eh
Sum of electronic and thermal Energies -726.272152 Eh
Sum of electronic and thermal Enthalpies -726.271208 Eh
Sum of electronic and thermal Free Energies -726.333304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3190 -91.9790 -114.2910 0.5076 -0.0005 -0.0001

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