GENERAL INFO

Title: 000095564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -652.848177742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6214 4.5136 1.4906 4.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0928 -106.0039 -97.2464 -1.8506 -0.3602 -6.3690

JOB |

Energies

Energy Value Units
SCF Done: -652.848172079 Eh
Zero-point correction 0.288077 Eh
Thermal correction to Energy 0.302165 Eh
Thermal correction to Enthalpy 0.303109 Eh
Thermal correction to Gibbs Free Energy 0.247944 Eh
Sum of electronic and zero-point Energies -652.560095 Eh
Sum of electronic and thermal Energies -652.546007 Eh
Sum of electronic and thermal Enthalpies -652.545063 Eh
Sum of electronic and thermal Free Energies -652.600228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 -4.3288 1.8984 4.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2288 -105.2308 -98.7283 -0.3118 -0.0346 7.4392

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