GENERAL INFO

Title: 000088374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56532
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: -632.751128977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3255 -1.2091 0.0056 2.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2994 -80.3454 -78.4281 -7.3007 2.3098 -0.0534

JOB |

Energies

Energy Value Units
SCF Done: -632.751172744 Eh
Zero-point correction 0.255679 Eh
Thermal correction to Energy 0.269063 Eh
Thermal correction to Enthalpy 0.270007 Eh
Thermal correction to Gibbs Free Energy 0.214458 Eh
Sum of electronic and zero-point Energies -632.495494 Eh
Sum of electronic and thermal Energies -632.482110 Eh
Sum of electronic and thermal Enthalpies -632.481166 Eh
Sum of electronic and thermal Free Energies -632.536714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3286 1.2006 -0.0726 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4538 -80.3828 -78.4193 -7.4000 -1.7623 0.3700

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