GENERAL INFO

Title: 000002048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/470
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: -726.633547647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3129 -1.0741 0.0158 1.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2374 -100.8939 -110.6303 5.2813 -0.1558 -0.6342

JOB |

Energies

Energy Value Units
SCF Done: -726.633567360 Eh
Zero-point correction 0.254698 Eh
Thermal correction to Energy 0.269635 Eh
Thermal correction to Enthalpy 0.270579 Eh
Thermal correction to Gibbs Free Energy 0.211182 Eh
Sum of electronic and zero-point Energies -726.378870 Eh
Sum of electronic and thermal Energies -726.363932 Eh
Sum of electronic and thermal Enthalpies -726.362988 Eh
Sum of electronic and thermal Free Energies -726.422386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3251 1.0591 0.0169 1.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3811 -101.0282 -110.6614 -4.8669 0.0374 -0.3571

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