GENERAL INFO

Title: 000215087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O3
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: -971.694223249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1337 -4.0995 -0.2168 4.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7510 -124.7658 -122.4568 -1.9314 -0.0614 -2.2330

JOB |

Energies

Energy Value Units
SCF Done: -971.694209114 Eh
Zero-point correction 0.325801 Eh
Thermal correction to Energy 0.344721 Eh
Thermal correction to Enthalpy 0.345665 Eh
Thermal correction to Gibbs Free Energy 0.277790 Eh
Sum of electronic and zero-point Energies -971.368408 Eh
Sum of electronic and thermal Energies -971.349488 Eh
Sum of electronic and thermal Enthalpies -971.348544 Eh
Sum of electronic and thermal Free Energies -971.416419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8716 -4.5407 -0.1655 4.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2499 -126.4774 -122.4164 -1.1094 1.3599 -1.6662

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