GENERAL INFO

Title: 000147116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -693.345265276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9810 0.5331 -0.2317 2.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3584 -96.1048 -107.2374 1.1838 1.0647 2.4563

JOB |

Energies

Energy Value Units
SCF Done: -693.345232726 Eh
Zero-point correction 0.336632 Eh
Thermal correction to Energy 0.354266 Eh
Thermal correction to Enthalpy 0.355210 Eh
Thermal correction to Gibbs Free Energy 0.290262 Eh
Sum of electronic and zero-point Energies -693.008600 Eh
Sum of electronic and thermal Energies -692.990967 Eh
Sum of electronic and thermal Enthalpies -692.990022 Eh
Sum of electronic and thermal Free Energies -693.054970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0029 -0.4676 0.1777 2.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1624 -96.4865 -106.7105 -1.0314 -0.8978 3.4817

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