GENERAL INFO

Title: 000020752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -689.742715044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7412 -0.7597 2.0379 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9579 -101.8044 -88.5977 5.4505 -0.6892 2.9193

JOB |

Energies

Energy Value Units
SCF Done: -689.742673544 Eh
Zero-point correction 0.271909 Eh
Thermal correction to Energy 0.287144 Eh
Thermal correction to Enthalpy 0.288088 Eh
Thermal correction to Gibbs Free Energy 0.224013 Eh
Sum of electronic and zero-point Energies -689.470764 Eh
Sum of electronic and thermal Energies -689.455530 Eh
Sum of electronic and thermal Enthalpies -689.454586 Eh
Sum of electronic and thermal Free Energies -689.518661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5865 1.4666 1.7600 2.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7465 -88.9413 -102.8779 1.1622 -3.5451 3.3934

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