GENERAL INFO

Title: 000192105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 3
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: -670.827736865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4341 -1.5529 0.6271 1.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4450 -92.1418 -83.7049 -3.5196 -0.0018 1.3827

JOB |

Energies

Energy Value Units
SCF Done: -670.827631794 Eh
Zero-point correction 0.261413 Eh
Thermal correction to Energy 0.275496 Eh
Thermal correction to Enthalpy 0.276440 Eh
Thermal correction to Gibbs Free Energy 0.219261 Eh
Sum of electronic and zero-point Energies -670.566219 Eh
Sum of electronic and thermal Energies -670.552135 Eh
Sum of electronic and thermal Enthalpies -670.551191 Eh
Sum of electronic and thermal Free Energies -670.608371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2965 -1.7043 -0.0356 1.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4328 -93.1295 -83.5501 1.1984 -2.8740 1.7341

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