GENERAL INFO

Title: 000063224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43893
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: -1009.74514506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9520 1.0618 0.2590 3.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8947 -130.1094 -135.5295 5.5235 2.1461 2.4132

JOB |

Energies

Energy Value Units
SCF Done: -1009.74519978 Eh
Zero-point correction 0.330146 Eh
Thermal correction to Energy 0.349803 Eh
Thermal correction to Enthalpy 0.350747 Eh
Thermal correction to Gibbs Free Energy 0.279759 Eh
Sum of electronic and zero-point Energies -1009.415054 Eh
Sum of electronic and thermal Energies -1009.395397 Eh
Sum of electronic and thermal Enthalpies -1009.394452 Eh
Sum of electronic and thermal Free Energies -1009.465441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8904 0.9244 0.8352 3.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3573 -131.4081 -133.2679 -6.6641 -4.3531 3.9669

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