GENERAL INFO

Title: 000106116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86512
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: -1009.67161131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2466 -2.4523 -0.1265 4.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4369 -112.9228 -132.1245 -22.3346 3.7341 0.9580

JOB |

Energies

Energy Value Units
SCF Done: -1009.67159170 Eh
Zero-point correction 0.325384 Eh
Thermal correction to Energy 0.347641 Eh
Thermal correction to Enthalpy 0.348585 Eh
Thermal correction to Gibbs Free Energy 0.272206 Eh
Sum of electronic and zero-point Energies -1009.346208 Eh
Sum of electronic and thermal Energies -1009.323951 Eh
Sum of electronic and thermal Enthalpies -1009.323007 Eh
Sum of electronic and thermal Free Energies -1009.399386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3092 -2.3680 0.1031 4.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3017 -111.9923 -132.2150 22.7267 2.1266 -1.9357

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