GENERAL INFO

Title: 000256631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162508
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: -670.868046215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7286 4.0157 -0.9008 5.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2779 -91.5968 -83.4628 12.7012 -5.2722 1.3154

JOB |

Energies

Energy Value Units
SCF Done: -670.868037059 Eh
Zero-point correction 0.260808 Eh
Thermal correction to Energy 0.276291 Eh
Thermal correction to Enthalpy 0.277236 Eh
Thermal correction to Gibbs Free Energy 0.215784 Eh
Sum of electronic and zero-point Energies -670.607229 Eh
Sum of electronic and thermal Energies -670.591746 Eh
Sum of electronic and thermal Enthalpies -670.590802 Eh
Sum of electronic and thermal Free Energies -670.652254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8077 3.9163 1.0016 5.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6420 -91.2535 -83.5999 -12.9725 -5.8252 -1.5264

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