GENERAL INFO

Title: 000244160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3
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: -668.426160302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0250 -1.6456 -0.2477 2.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6723 -78.1055 -85.7206 18.4138 0.9616 -0.2194

JOB |

Energies

Energy Value Units
SCF Done: -668.426213224 Eh
Zero-point correction 0.214564 Eh
Thermal correction to Energy 0.227706 Eh
Thermal correction to Enthalpy 0.228650 Eh
Thermal correction to Gibbs Free Energy 0.174739 Eh
Sum of electronic and zero-point Energies -668.211650 Eh
Sum of electronic and thermal Energies -668.198507 Eh
Sum of electronic and thermal Enthalpies -668.197563 Eh
Sum of electronic and thermal Free Energies -668.251474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0959 -1.5736 0.0036 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1870 -77.0960 -85.6441 -19.1715 -0.0180 -0.0117

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