GENERAL INFO

Title: 000026192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17130
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: -766.068923914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 -3.4163 -0.0635 3.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3201 -94.6153 -107.8349 12.1684 2.6238 4.1130

JOB |

Energies

Energy Value Units
SCF Done: -766.068942754 Eh
Zero-point correction 0.297790 Eh
Thermal correction to Energy 0.314653 Eh
Thermal correction to Enthalpy 0.315598 Eh
Thermal correction to Gibbs Free Energy 0.250795 Eh
Sum of electronic and zero-point Energies -765.771152 Eh
Sum of electronic and thermal Energies -765.754289 Eh
Sum of electronic and thermal Enthalpies -765.753345 Eh
Sum of electronic and thermal Free Energies -765.818148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4253 -3.4250 0.0774 3.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5206 -95.4296 -108.4806 13.3364 3.1391 2.7574

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