GENERAL INFO

Title: 000206143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O4
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: -993.935558995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7399 -2.0371 -1.9354 4.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5910 -130.0011 -122.5494 3.5410 9.6109 -1.7239

JOB |

Energies

Energy Value Units
SCF Done: -993.935528681 Eh
Zero-point correction 0.353779 Eh
Thermal correction to Energy 0.376353 Eh
Thermal correction to Enthalpy 0.377297 Eh
Thermal correction to Gibbs Free Energy 0.296970 Eh
Sum of electronic and zero-point Energies -993.581750 Eh
Sum of electronic and thermal Energies -993.559176 Eh
Sum of electronic and thermal Enthalpies -993.558231 Eh
Sum of electronic and thermal Free Energies -993.638559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7942 2.2867 1.5013 4.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7702 -123.0457 -127.0555 9.7514 -2.6196 -3.4865

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