GENERAL INFO

Title: 000026190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17132
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: -766.068671900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7135 -0.7446 0.1672 1.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7567 -90.5441 -108.3220 -4.9973 2.2120 2.3909

JOB |

Energies

Energy Value Units
SCF Done: -766.068687438 Eh
Zero-point correction 0.297837 Eh
Thermal correction to Energy 0.314682 Eh
Thermal correction to Enthalpy 0.315627 Eh
Thermal correction to Gibbs Free Energy 0.251065 Eh
Sum of electronic and zero-point Energies -765.770850 Eh
Sum of electronic and thermal Energies -765.754005 Eh
Sum of electronic and thermal Enthalpies -765.753061 Eh
Sum of electronic and thermal Free Energies -765.817622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7044 -0.7510 0.1769 1.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7903 -90.3439 -108.6755 -3.9058 3.1446 1.7650

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