GENERAL INFO

Title: 000001837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/593
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: -614.836630357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5412 -1.0638 -0.7116 1.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0756 -76.1241 -94.6892 -6.7484 -0.5211 2.4848

JOB |

Energies

Energy Value Units
SCF Done: -614.836631835 Eh
Zero-point correction 0.281465 Eh
Thermal correction to Energy 0.296811 Eh
Thermal correction to Enthalpy 0.297755 Eh
Thermal correction to Gibbs Free Energy 0.237556 Eh
Sum of electronic and zero-point Energies -614.555167 Eh
Sum of electronic and thermal Energies -614.539821 Eh
Sum of electronic and thermal Enthalpies -614.538877 Eh
Sum of electronic and thermal Free Energies -614.599076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5832 -1.0394 0.7145 1.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3172 -76.5829 -94.6922 7.3309 -0.7668 -2.5415

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