GENERAL INFO

Title: 000014636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 1
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: -766.045713826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3402 2.6189 -0.9006 3.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1593 -108.9757 -109.3807 6.6299 -0.3208 0.9418

JOB |

Energies

Energy Value Units
SCF Done: -766.045714621 Eh
Zero-point correction 0.299479 Eh
Thermal correction to Energy 0.315216 Eh
Thermal correction to Enthalpy 0.316160 Eh
Thermal correction to Gibbs Free Energy 0.252861 Eh
Sum of electronic and zero-point Energies -765.746235 Eh
Sum of electronic and thermal Energies -765.730499 Eh
Sum of electronic and thermal Enthalpies -765.729555 Eh
Sum of electronic and thermal Free Energies -765.792854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3582 -2.6237 -0.8376 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1778 -108.8831 -109.3265 7.3485 -0.1408 -1.1278

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