GENERAL INFO

Title: 000044143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 O 4
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: -1124.13607479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1177 -2.1865 2.4349 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3942 -143.6222 -139.5536 -10.2343 7.6014 1.7016

JOB |

Energies

Energy Value Units
SCF Done: -1124.13602632 Eh
Zero-point correction 0.358252 Eh
Thermal correction to Energy 0.381811 Eh
Thermal correction to Enthalpy 0.382755 Eh
Thermal correction to Gibbs Free Energy 0.303884 Eh
Sum of electronic and zero-point Energies -1123.777774 Eh
Sum of electronic and thermal Energies -1123.754215 Eh
Sum of electronic and thermal Enthalpies -1123.753271 Eh
Sum of electronic and thermal Free Energies -1123.832143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0140 3.3147 -0.3899 3.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6625 -141.9874 -139.7458 14.4039 0.2419 -2.2181

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