GENERAL INFO

Title: 000129039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 O 7
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: -1312.76220628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1142 -0.8741 4.1067 9.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4064 -155.3771 -153.1602 1.9405 -2.9052 7.6902

JOB |

Energies

Energy Value Units
SCF Done: -1312.76217567 Eh
Zero-point correction 0.387736 Eh
Thermal correction to Energy 0.415685 Eh
Thermal correction to Enthalpy 0.416629 Eh
Thermal correction to Gibbs Free Energy 0.324263 Eh
Sum of electronic and zero-point Energies -1312.374440 Eh
Sum of electronic and thermal Energies -1312.346490 Eh
Sum of electronic and thermal Enthalpies -1312.345546 Eh
Sum of electronic and thermal Free Energies -1312.437913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4256 -0.1539 -3.5308 9.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1311 -159.1295 -150.3131 -1.3559 -0.1254 -5.9511

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