GENERAL INFO

Title: 000141368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1008.55751752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 -0.0555 -0.6959 0.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9714 -126.9852 -122.6636 1.2063 5.6721 -0.8821

JOB |

Energies

Energy Value Units
SCF Done: -1008.55751512 Eh
Zero-point correction 0.305466 Eh
Thermal correction to Energy 0.326089 Eh
Thermal correction to Enthalpy 0.327033 Eh
Thermal correction to Gibbs Free Energy 0.252820 Eh
Sum of electronic and zero-point Energies -1008.252049 Eh
Sum of electronic and thermal Energies -1008.231426 Eh
Sum of electronic and thermal Enthalpies -1008.230482 Eh
Sum of electronic and thermal Free Energies -1008.304695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1835 0.0505 0.6982 0.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0904 -126.9160 -122.6040 -1.0751 -5.6843 -0.8140

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