GENERAL INFO

Title: 000007573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4291
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: -690.961351247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2676 0.7334 0.1141 3.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5623 -91.2677 -107.2305 -3.7928 3.4238 1.3871

JOB |

Energies

Energy Value Units
SCF Done: -690.961347213 Eh
Zero-point correction 0.293558 Eh
Thermal correction to Energy 0.309844 Eh
Thermal correction to Enthalpy 0.310788 Eh
Thermal correction to Gibbs Free Energy 0.249043 Eh
Sum of electronic and zero-point Energies -690.667789 Eh
Sum of electronic and thermal Energies -690.651503 Eh
Sum of electronic and thermal Enthalpies -690.650559 Eh
Sum of electronic and thermal Free Energies -690.712305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2489 -0.8087 0.1419 3.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5354 -91.5123 -107.0948 -3.7675 -3.2609 -2.1009

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