GENERAL INFO

Title: 000015735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -690.955218021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -2.3667 -0.0665 2.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0739 -95.1218 -98.6664 0.9783 -3.8078 -0.0969

JOB |

Energies

Energy Value Units
SCF Done: -690.955207385 Eh
Zero-point correction 0.293397 Eh
Thermal correction to Energy 0.310291 Eh
Thermal correction to Enthalpy 0.311235 Eh
Thermal correction to Gibbs Free Energy 0.247123 Eh
Sum of electronic and zero-point Energies -690.661811 Eh
Sum of electronic and thermal Energies -690.644917 Eh
Sum of electronic and thermal Enthalpies -690.643972 Eh
Sum of electronic and thermal Free Energies -690.708085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0572 -2.3643 0.1090 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6441 -95.9066 -99.0674 -0.3808 -1.1697 -0.0092

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