GENERAL INFO

Title: 000038498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -688.603480027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4665 -4.0564 0.0616 4.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5452 -83.6799 -106.4816 1.9349 -0.1143 -0.3749

JOB |

Energies

Energy Value Units
SCF Done: -688.603478412 Eh
Zero-point correction 0.249655 Eh
Thermal correction to Energy 0.264308 Eh
Thermal correction to Enthalpy 0.265252 Eh
Thermal correction to Gibbs Free Energy 0.208819 Eh
Sum of electronic and zero-point Energies -688.353824 Eh
Sum of electronic and thermal Energies -688.339171 Eh
Sum of electronic and thermal Enthalpies -688.338227 Eh
Sum of electronic and thermal Free Energies -688.394660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4907 -4.0540 -0.0015 4.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6415 -83.9152 -106.4880 -2.2569 -0.0084 0.0187

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