GENERAL INFO

Title: 000154069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1009.68103843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6881 1.7508 2.5366 4.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4359 -130.8176 -132.6774 -2.0700 15.4158 -4.4817

JOB |

Energies

Energy Value Units
SCF Done: -1009.68096940 Eh
Zero-point correction 0.329787 Eh
Thermal correction to Energy 0.349860 Eh
Thermal correction to Enthalpy 0.350804 Eh
Thermal correction to Gibbs Free Energy 0.273942 Eh
Sum of electronic and zero-point Energies -1009.351183 Eh
Sum of electronic and thermal Energies -1009.331110 Eh
Sum of electronic and thermal Enthalpies -1009.330166 Eh
Sum of electronic and thermal Free Energies -1009.407028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7000 -2.0446 -2.2878 4.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5772 -132.0033 -131.6479 0.3338 -15.3943 -4.6210

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