GENERAL INFO

Title: 000110695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -651.690389767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -0.2446 0.1641 0.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9483 -87.9544 -91.5408 2.7474 -3.8670 -4.8319

JOB |

Energies

Energy Value Units
SCF Done: -651.690367298 Eh
Zero-point correction 0.267023 Eh
Thermal correction to Energy 0.281607 Eh
Thermal correction to Enthalpy 0.282551 Eh
Thermal correction to Gibbs Free Energy 0.224296 Eh
Sum of electronic and zero-point Energies -651.423345 Eh
Sum of electronic and thermal Energies -651.408760 Eh
Sum of electronic and thermal Enthalpies -651.407816 Eh
Sum of electronic and thermal Free Energies -651.466071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.2442 -0.1650 0.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6370 -87.9608 -91.8728 -2.9375 -3.7923 4.7326

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