GENERAL INFO

Title: 000168398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -936.242290576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5841 0.7872 0.4401 1.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7649 -114.5475 -111.7039 -2.2336 -17.8908 -6.1217

JOB |

Energies

Energy Value Units
SCF Done: -936.242305188 Eh
Zero-point correction 0.374355 Eh
Thermal correction to Energy 0.398197 Eh
Thermal correction to Enthalpy 0.399141 Eh
Thermal correction to Gibbs Free Energy 0.315319 Eh
Sum of electronic and zero-point Energies -935.867950 Eh
Sum of electronic and thermal Energies -935.844108 Eh
Sum of electronic and thermal Enthalpies -935.843164 Eh
Sum of electronic and thermal Free Energies -935.926986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5829 0.4964 -0.7538 1.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6682 -108.9662 -117.4743 -6.3218 -16.8521 4.5885

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