GENERAL INFO

Title: 000245427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO3
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: -632.794957540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8942 2.6674 -0.2822 2.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0247 -84.6183 -80.3897 -10.7015 -3.6246 -3.4219

JOB |

Energies

Energy Value Units
SCF Done: -632.794946523 Eh
Zero-point correction 0.253027 Eh
Thermal correction to Energy 0.269309 Eh
Thermal correction to Enthalpy 0.270253 Eh
Thermal correction to Gibbs Free Energy 0.206190 Eh
Sum of electronic and zero-point Energies -632.541919 Eh
Sum of electronic and thermal Energies -632.525637 Eh
Sum of electronic and thermal Enthalpies -632.524693 Eh
Sum of electronic and thermal Free Energies -632.588756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8969 2.5038 0.9599 2.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7282 -86.1249 -79.1517 11.1854 -0.4150 1.9630

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