GENERAL INFO

Title: 000013683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -669.609047194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6231 -3.3726 -1.8906 5.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6114 -77.9937 -81.4020 -3.9435 -6.4886 4.9006

JOB |

Energies

Energy Value Units
SCF Done: -669.609090884 Eh
Zero-point correction 0.236230 Eh
Thermal correction to Energy 0.251516 Eh
Thermal correction to Enthalpy 0.252460 Eh
Thermal correction to Gibbs Free Energy 0.194026 Eh
Sum of electronic and zero-point Energies -669.372861 Eh
Sum of electronic and thermal Energies -669.357575 Eh
Sum of electronic and thermal Enthalpies -669.356631 Eh
Sum of electronic and thermal Free Energies -669.415065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6587 -2.8965 -2.5106 5.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6801 -78.4022 -81.0654 7.8176 2.0788 5.1315

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