GENERAL INFO

Title: 000163402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1160.37031452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4447 4.2592 -0.5591 6.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3840 -115.2222 -134.2013 11.0349 10.1124 0.4289

JOB |

Energies

Energy Value Units
SCF Done: -1160.37037176 Eh
Zero-point correction 0.361377 Eh
Thermal correction to Energy 0.387489 Eh
Thermal correction to Enthalpy 0.388433 Eh
Thermal correction to Gibbs Free Energy 0.301526 Eh
Sum of electronic and zero-point Energies -1160.008995 Eh
Sum of electronic and thermal Energies -1159.982883 Eh
Sum of electronic and thermal Enthalpies -1159.981939 Eh
Sum of electronic and thermal Free Energies -1160.068846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5555 -4.0920 -0.8427 6.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3627 -115.8646 -134.9773 11.4244 -9.5401 0.7765

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