GENERAL INFO

Title: 000186182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1011.16717605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3437 -0.1702 0.5468 1.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4510 -121.1873 -124.3125 2.0931 7.0814 0.9665

JOB |

Energies

Energy Value Units
SCF Done: -1011.16716525 Eh
Zero-point correction 0.366808 Eh
Thermal correction to Energy 0.388958 Eh
Thermal correction to Enthalpy 0.389902 Eh
Thermal correction to Gibbs Free Energy 0.313457 Eh
Sum of electronic and zero-point Energies -1010.800357 Eh
Sum of electronic and thermal Energies -1010.778207 Eh
Sum of electronic and thermal Enthalpies -1010.777263 Eh
Sum of electronic and thermal Free Energies -1010.853708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7096 1.1081 -0.6352 1.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8220 -117.5159 -123.4702 5.3606 -5.7855 -5.4030

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