GENERAL INFO

Title: 000084415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -691.316477702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8475 1.0321 -0.4646 8.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5158 -74.0004 -103.3081 -5.6366 2.8176 -1.2482

JOB |

Energies

Energy Value Units
SCF Done: -691.316473202 Eh
Zero-point correction 0.308303 Eh
Thermal correction to Energy 0.323953 Eh
Thermal correction to Enthalpy 0.324897 Eh
Thermal correction to Gibbs Free Energy 0.263310 Eh
Sum of electronic and zero-point Energies -691.008170 Eh
Sum of electronic and thermal Energies -690.992520 Eh
Sum of electronic and thermal Enthalpies -690.991576 Eh
Sum of electronic and thermal Free Energies -691.053164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8465 0.9815 -0.3541 8.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1175 -74.4083 -103.3439 -5.1298 2.9991 -0.7792

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