GENERAL INFO

Title: 000051703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32170
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: -690.935730010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3379 -1.3687 0.8099 1.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9090 -90.2712 -104.0333 -9.7312 -0.1185 -6.9173

JOB |

Energies

Energy Value Units
SCF Done: -690.935723410 Eh
Zero-point correction 0.295348 Eh
Thermal correction to Energy 0.310367 Eh
Thermal correction to Enthalpy 0.311311 Eh
Thermal correction to Gibbs Free Energy 0.252938 Eh
Sum of electronic and zero-point Energies -690.640375 Eh
Sum of electronic and thermal Energies -690.625357 Eh
Sum of electronic and thermal Enthalpies -690.624413 Eh
Sum of electronic and thermal Free Energies -690.682785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3201 1.5879 0.1438 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6987 -87.2269 -107.0889 -9.0280 3.8122 -0.8856

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