GENERAL INFO

Title: 000231472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.603360429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4703 -1.7590 0.2893 2.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2798 -95.7401 -82.4912 -2.1901 -0.5787 1.1854

JOB |

Energies

Energy Value Units
SCF Done: -669.603397471 Eh
Zero-point correction 0.234760 Eh
Thermal correction to Energy 0.251306 Eh
Thermal correction to Enthalpy 0.252251 Eh
Thermal correction to Gibbs Free Energy 0.189224 Eh
Sum of electronic and zero-point Energies -669.368638 Eh
Sum of electronic and thermal Energies -669.352091 Eh
Sum of electronic and thermal Enthalpies -669.351147 Eh
Sum of electronic and thermal Free Energies -669.414173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3416 1.8604 0.2805 2.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0923 -95.9011 -82.6289 0.1014 0.2377 -1.5718

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