GENERAL INFO

Title: 000268665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO3
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: -630.431900304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7561 -0.4870 0.4484 2.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5070 -91.9116 -75.9970 -4.1129 2.2306 -6.8057

JOB |

Energies

Energy Value Units
SCF Done: -630.431943046 Eh
Zero-point correction 0.214726 Eh
Thermal correction to Energy 0.226112 Eh
Thermal correction to Enthalpy 0.227056 Eh
Thermal correction to Gibbs Free Energy 0.177293 Eh
Sum of electronic and zero-point Energies -630.217217 Eh
Sum of electronic and thermal Energies -630.205832 Eh
Sum of electronic and thermal Enthalpies -630.204887 Eh
Sum of electronic and thermal Free Energies -630.254650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6076 -0.7057 -0.8606 2.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6735 -94.9264 -74.7586 1.1547 2.9553 1.8028

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