GENERAL INFO

Title: 000115745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -631.617206779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9041 1.4812 -0.0829 2.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1105 -93.9189 -77.2666 -5.8189 2.2748 6.0702

JOB |

Energies

Energy Value Units
SCF Done: -631.617230423 Eh
Zero-point correction 0.231194 Eh
Thermal correction to Energy 0.245208 Eh
Thermal correction to Enthalpy 0.246152 Eh
Thermal correction to Gibbs Free Energy 0.191430 Eh
Sum of electronic and zero-point Energies -631.386037 Eh
Sum of electronic and thermal Energies -631.372023 Eh
Sum of electronic and thermal Enthalpies -631.371078 Eh
Sum of electronic and thermal Free Energies -631.425800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8766 1.5124 0.1232 2.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2944 -95.2655 -76.0667 -5.9338 1.4494 3.8969

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