GENERAL INFO

Title: 000023207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1048.03852306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8634 -2.2573 -2.0132 4.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2892 -121.5893 -137.0874 -6.0289 -3.0835 11.3667

JOB |

Energies

Energy Value Units
SCF Done: -1048.03846730 Eh
Zero-point correction 0.346913 Eh
Thermal correction to Energy 0.369824 Eh
Thermal correction to Enthalpy 0.370768 Eh
Thermal correction to Gibbs Free Energy 0.293554 Eh
Sum of electronic and zero-point Energies -1047.691555 Eh
Sum of electronic and thermal Energies -1047.668644 Eh
Sum of electronic and thermal Enthalpies -1047.667699 Eh
Sum of electronic and thermal Free Energies -1047.744914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1066 1.7271 2.0560 4.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7132 -122.0592 -135.2641 8.8417 3.1486 12.5781

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