GENERAL INFO

Title: 000081675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1011.81689236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 5.1960 -0.0268 5.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5065 -140.6826 -135.6057 20.2008 4.1461 -2.7678

JOB |

Energies

Energy Value Units
SCF Done: -1011.81682551 Eh
Zero-point correction 0.360586 Eh
Thermal correction to Energy 0.380414 Eh
Thermal correction to Enthalpy 0.381358 Eh
Thermal correction to Gibbs Free Energy 0.309760 Eh
Sum of electronic and zero-point Energies -1011.456239 Eh
Sum of electronic and thermal Energies -1011.436411 Eh
Sum of electronic and thermal Enthalpies -1011.435467 Eh
Sum of electronic and thermal Free Energies -1011.507065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5338 -5.2037 0.1874 5.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7506 -141.3274 -135.8099 19.6949 -4.9229 2.8847

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