GENERAL INFO

Title: 000050378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32928
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: -690.924562173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0910 1.1556 1.1092 1.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4085 -104.2550 -98.5051 -7.5245 -4.5410 3.6526

JOB |

Energies

Energy Value Units
SCF Done: -690.924573950 Eh
Zero-point correction 0.294478 Eh
Thermal correction to Energy 0.310522 Eh
Thermal correction to Enthalpy 0.311467 Eh
Thermal correction to Gibbs Free Energy 0.250088 Eh
Sum of electronic and zero-point Energies -690.630096 Eh
Sum of electronic and thermal Energies -690.614052 Eh
Sum of electronic and thermal Enthalpies -690.613107 Eh
Sum of electronic and thermal Free Energies -690.674486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0874 1.4149 0.7515 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3532 -101.8739 -100.9122 -8.1922 -2.0853 4.5463

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