GENERAL INFO

Title: 000065684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -614.836520098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9377 -0.9424 0.1189 1.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5435 -81.5032 -92.4103 2.8330 -0.8954 -1.3375

JOB |

Energies

Energy Value Units
SCF Done: -614.836526851 Eh
Zero-point correction 0.284440 Eh
Thermal correction to Energy 0.298046 Eh
Thermal correction to Enthalpy 0.298990 Eh
Thermal correction to Gibbs Free Energy 0.244412 Eh
Sum of electronic and zero-point Energies -614.552087 Eh
Sum of electronic and thermal Energies -614.538481 Eh
Sum of electronic and thermal Enthalpies -614.537537 Eh
Sum of electronic and thermal Free Energies -614.592115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9573 -0.9224 -0.1198 1.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5822 -81.5723 -92.3953 -2.9129 -0.8556 1.4500

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