GENERAL INFO

Title: 000191166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 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: -788.319381156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3846 -2.1462 0.9177 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9587 -91.0987 -114.6273 -2.9158 -3.4562 -4.7336

JOB |

Energies

Energy Value Units
SCF Done: -788.319377190 Eh
Zero-point correction 0.330997 Eh
Thermal correction to Energy 0.348271 Eh
Thermal correction to Enthalpy 0.349215 Eh
Thermal correction to Gibbs Free Energy 0.286652 Eh
Sum of electronic and zero-point Energies -787.988380 Eh
Sum of electronic and thermal Energies -787.971106 Eh
Sum of electronic and thermal Enthalpies -787.970162 Eh
Sum of electronic and thermal Free Energies -788.032725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4033 -2.1513 0.8768 2.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4228 -90.7855 -114.7361 -2.8769 -3.6925 -3.9816

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