GENERAL INFO

Title: 000182581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -767.296868388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6066 2.9344 0.8581 3.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9535 -98.3049 -112.5614 -13.2148 3.4760 -2.7750

JOB |

Energies

Energy Value Units
SCF Done: -767.296827182 Eh
Zero-point correction 0.322957 Eh
Thermal correction to Energy 0.338562 Eh
Thermal correction to Enthalpy 0.339506 Eh
Thermal correction to Gibbs Free Energy 0.279718 Eh
Sum of electronic and zero-point Energies -766.973870 Eh
Sum of electronic and thermal Energies -766.958265 Eh
Sum of electronic and thermal Enthalpies -766.957321 Eh
Sum of electronic and thermal Free Energies -767.017109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5358 -3.0356 -0.5956 3.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7154 -99.4513 -112.1503 13.4546 -4.3086 -3.5541

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