GENERAL INFO

Title: 000092907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -648.835562568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3584 -2.4464 -1.8683 3.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3497 -73.1478 -80.6994 6.2522 1.7667 -9.0308

JOB |

Energies

Energy Value Units
SCF Done: -648.835528149 Eh
Zero-point correction 0.242059 Eh
Thermal correction to Energy 0.258059 Eh
Thermal correction to Enthalpy 0.259003 Eh
Thermal correction to Gibbs Free Energy 0.195885 Eh
Sum of electronic and zero-point Energies -648.593469 Eh
Sum of electronic and thermal Energies -648.577469 Eh
Sum of electronic and thermal Enthalpies -648.576525 Eh
Sum of electronic and thermal Free Energies -648.639643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8892 -2.1883 -1.7211 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7639 -71.5916 -80.5589 4.1055 2.0831 -8.3623

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