GENERAL INFO

Title: 000104611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -971.744018047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1865 -1.7025 -2.6232 4.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0020 -119.7886 -129.8266 -2.4370 -12.1003 0.0801

JOB |

Energies

Energy Value Units
SCF Done: -971.744035020 Eh
Zero-point correction 0.326517 Eh
Thermal correction to Energy 0.345768 Eh
Thermal correction to Enthalpy 0.346712 Eh
Thermal correction to Gibbs Free Energy 0.276358 Eh
Sum of electronic and zero-point Energies -971.417518 Eh
Sum of electronic and thermal Energies -971.398268 Eh
Sum of electronic and thermal Enthalpies -971.397323 Eh
Sum of electronic and thermal Free Energies -971.467677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1575 -1.5885 -2.7276 4.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4524 -119.8010 -130.1803 -1.6645 -11.4352 0.4621

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