GENERAL INFO

Title: 000210102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -650.498856533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3538 -1.0021 -1.7529 2.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4730 -89.5362 -95.5361 -2.4223 5.0260 1.9604

JOB |

Energies

Energy Value Units
SCF Done: -650.498836733 Eh
Zero-point correction 0.245188 Eh
Thermal correction to Energy 0.258169 Eh
Thermal correction to Enthalpy 0.259113 Eh
Thermal correction to Gibbs Free Energy 0.203471 Eh
Sum of electronic and zero-point Energies -650.253649 Eh
Sum of electronic and thermal Energies -650.240668 Eh
Sum of electronic and thermal Enthalpies -650.239724 Eh
Sum of electronic and thermal Free Energies -650.295365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2493 1.5725 1.3695 2.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8312 -88.9531 -95.7751 0.5953 -5.7569 -0.0127

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