GENERAL INFO

Title: 000031129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20412
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: -972.853084418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3127 1.1272 -0.0058 2.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2013 -135.2154 -112.5599 -3.2511 10.4138 -1.5528

JOB |

Energies

Energy Value Units
SCF Done: -972.853019349 Eh
Zero-point correction 0.348604 Eh
Thermal correction to Energy 0.367266 Eh
Thermal correction to Enthalpy 0.368210 Eh
Thermal correction to Gibbs Free Energy 0.299972 Eh
Sum of electronic and zero-point Energies -972.504415 Eh
Sum of electronic and thermal Energies -972.485753 Eh
Sum of electronic and thermal Enthalpies -972.484809 Eh
Sum of electronic and thermal Free Energies -972.553048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2584 0.4596 -1.1435 2.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3801 -118.3707 -127.6303 6.5464 7.8247 10.7536

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