GENERAL INFO

Title: 000278388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177011
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: -670.775858483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2505 -0.6318 -0.0035 0.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9451 -84.8364 -82.2862 2.7878 1.3191 1.4251

JOB |

Energies

Energy Value Units
SCF Done: -670.775866397 Eh
Zero-point correction 0.256774 Eh
Thermal correction to Energy 0.272916 Eh
Thermal correction to Enthalpy 0.273860 Eh
Thermal correction to Gibbs Free Energy 0.212286 Eh
Sum of electronic and zero-point Energies -670.519093 Eh
Sum of electronic and thermal Energies -670.502950 Eh
Sum of electronic and thermal Enthalpies -670.502006 Eh
Sum of electronic and thermal Free Energies -670.563580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2773 -0.6202 0.0197 0.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7038 -84.9802 -82.3952 2.7003 1.2602 1.4004

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