GENERAL INFO

Title: 000224395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.636575810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0345 0.1325 0.9145 0.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0616 -71.6656 -76.5961 0.7810 -3.4728 3.1364

JOB |

Energies

Energy Value Units
SCF Done: -557.636606261 Eh
Zero-point correction 0.252383 Eh
Thermal correction to Energy 0.265354 Eh
Thermal correction to Enthalpy 0.266298 Eh
Thermal correction to Gibbs Free Energy 0.212573 Eh
Sum of electronic and zero-point Energies -557.384223 Eh
Sum of electronic and thermal Energies -557.371253 Eh
Sum of electronic and thermal Enthalpies -557.370308 Eh
Sum of electronic and thermal Free Energies -557.424034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0411 -0.1704 -0.9078 0.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0498 -71.4411 -76.8679 -0.6357 3.4337 2.9817

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