GENERAL INFO

Title: 000109718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85060
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: -841.466887390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 -2.2716 0.9162 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6644 -108.8973 -109.0443 22.6779 -11.3719 -9.1786

JOB |

Energies

Energy Value Units
SCF Done: -841.466917582 Eh
Zero-point correction 0.316766 Eh
Thermal correction to Energy 0.336567 Eh
Thermal correction to Enthalpy 0.337512 Eh
Thermal correction to Gibbs Free Energy 0.266381 Eh
Sum of electronic and zero-point Energies -841.150152 Eh
Sum of electronic and thermal Energies -841.130350 Eh
Sum of electronic and thermal Enthalpies -841.129406 Eh
Sum of electronic and thermal Free Energies -841.200537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1192 2.3339 0.7393 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2855 -108.7985 -110.0014 23.7501 9.4144 9.4002

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