GENERAL INFO

Title: 000207591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 3
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: -841.490583436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6204 3.4382 0.5021 6.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7255 -104.8296 -105.8129 8.1925 1.8943 3.7867

JOB |

Energies

Energy Value Units
SCF Done: -841.490570986 Eh
Zero-point correction 0.317991 Eh
Thermal correction to Energy 0.336493 Eh
Thermal correction to Enthalpy 0.337437 Eh
Thermal correction to Gibbs Free Energy 0.270719 Eh
Sum of electronic and zero-point Energies -841.172580 Eh
Sum of electronic and thermal Energies -841.154078 Eh
Sum of electronic and thermal Enthalpies -841.153134 Eh
Sum of electronic and thermal Free Energies -841.219851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6502 3.4214 0.1912 6.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7600 -104.6288 -106.3266 8.1505 0.6885 3.1932

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