GENERAL INFO

Title: 000187278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -687.984609499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5293 -2.2250 3.0689 3.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7504 -108.3007 -84.4904 8.0441 -5.7624 -9.2697

JOB |

Energies

Energy Value Units
SCF Done: -687.984519938 Eh
Zero-point correction 0.266783 Eh
Thermal correction to Energy 0.284323 Eh
Thermal correction to Enthalpy 0.285268 Eh
Thermal correction to Gibbs Free Energy 0.217849 Eh
Sum of electronic and zero-point Energies -687.717737 Eh
Sum of electronic and thermal Energies -687.700197 Eh
Sum of electronic and thermal Enthalpies -687.699252 Eh
Sum of electronic and thermal Free Energies -687.766671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5773 -0.7674 3.7051 3.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4077 -111.4692 -82.7919 4.5773 -8.5724 3.3220

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