GENERAL INFO

Title: 000094915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 3
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: -972.882072953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 0.0061 -1.0453 1.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8191 -129.7905 -119.4582 0.1138 0.0509 -0.0150

JOB |

Energies

Energy Value Units
SCF Done: -972.882024137 Eh
Zero-point correction 0.340617 Eh
Thermal correction to Energy 0.363445 Eh
Thermal correction to Enthalpy 0.364390 Eh
Thermal correction to Gibbs Free Energy 0.285093 Eh
Sum of electronic and zero-point Energies -972.541407 Eh
Sum of electronic and thermal Energies -972.518579 Eh
Sum of electronic and thermal Enthalpies -972.517635 Eh
Sum of electronic and thermal Free Energies -972.596931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 0.0179 1.0453 1.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7048 -129.9034 -119.5611 -0.0577 0.0446 0.1097

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