GENERAL INFO

Title: 000188570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117696
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: -841.469610136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5753 -0.8444 -0.0381 1.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4055 -98.7731 -123.2598 -5.1625 1.4852 -5.9141

JOB |

Energies

Energy Value Units
SCF Done: -841.469661365 Eh
Zero-point correction 0.319799 Eh
Thermal correction to Energy 0.337307 Eh
Thermal correction to Enthalpy 0.338252 Eh
Thermal correction to Gibbs Free Energy 0.272941 Eh
Sum of electronic and zero-point Energies -841.149862 Eh
Sum of electronic and thermal Energies -841.132354 Eh
Sum of electronic and thermal Enthalpies -841.131410 Eh
Sum of electronic and thermal Free Energies -841.196720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6938 0.6917 0.2921 1.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4330 -95.4919 -124.3673 3.6775 -1.9003 -0.0372

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