GENERAL INFO

Title: 000044858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 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: -632.744996643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2898 -2.0584 0.0225 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2865 -79.3327 -78.2775 0.9311 -0.4632 0.2907

JOB |

Energies

Energy Value Units
SCF Done: -632.745048021 Eh
Zero-point correction 0.255652 Eh
Thermal correction to Energy 0.270082 Eh
Thermal correction to Enthalpy 0.271026 Eh
Thermal correction to Gibbs Free Energy 0.211752 Eh
Sum of electronic and zero-point Energies -632.489396 Eh
Sum of electronic and thermal Energies -632.474966 Eh
Sum of electronic and thermal Enthalpies -632.474022 Eh
Sum of electronic and thermal Free Energies -632.533296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2968 -2.0475 0.1053 3.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3863 -79.3537 -78.2554 -0.9980 -0.3436 -0.1577

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