GENERAL INFO

Title: 000226227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO3
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: -670.855930019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7886 -4.9776 -1.6246 6.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2372 -94.8980 -82.6238 -9.1348 -0.7778 -4.3696

JOB |

Energies

Energy Value Units
SCF Done: -670.855916859 Eh
Zero-point correction 0.262642 Eh
Thermal correction to Energy 0.277434 Eh
Thermal correction to Enthalpy 0.278379 Eh
Thermal correction to Gibbs Free Energy 0.219708 Eh
Sum of electronic and zero-point Energies -670.593275 Eh
Sum of electronic and thermal Energies -670.578483 Eh
Sum of electronic and thermal Enthalpies -670.577538 Eh
Sum of electronic and thermal Free Energies -670.636209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8711 5.0755 -1.0107 6.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7523 -95.7293 -81.8357 -9.6864 -0.1104 2.8688

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