GENERAL INFO

Title: 000026023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 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: -897.714674206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7908 3.3289 -0.1507 5.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3551 -119.9170 -120.1822 -16.8335 4.7601 0.8290

JOB |

Energies

Energy Value Units
SCF Done: -897.714768419 Eh
Zero-point correction 0.343373 Eh
Thermal correction to Energy 0.361659 Eh
Thermal correction to Enthalpy 0.362603 Eh
Thermal correction to Gibbs Free Energy 0.295180 Eh
Sum of electronic and zero-point Energies -897.371395 Eh
Sum of electronic and thermal Energies -897.353109 Eh
Sum of electronic and thermal Enthalpies -897.352165 Eh
Sum of electronic and thermal Free Energies -897.419588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0222 2.9535 0.3285 5.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9979 -117.3152 -120.0940 15.9562 5.9362 -0.0480

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