GENERAL INFO

Title: 000299797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3
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: -631.563155534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0402 -3.3808 0.3308 3.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5131 -82.9194 -79.6760 -3.6775 -2.2572 -2.6352

JOB |

Energies

Energy Value Units
SCF Done: -631.563126678 Eh
Zero-point correction 0.234600 Eh
Thermal correction to Energy 0.247504 Eh
Thermal correction to Enthalpy 0.248449 Eh
Thermal correction to Gibbs Free Energy 0.194430 Eh
Sum of electronic and zero-point Energies -631.328526 Eh
Sum of electronic and thermal Energies -631.315622 Eh
Sum of electronic and thermal Enthalpies -631.314678 Eh
Sum of electronic and thermal Free Energies -631.368697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9348 -3.4120 0.3243 3.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0894 -82.5630 -79.3214 -4.4528 -2.9641 -2.0854

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