GENERAL INFO

Title: 000247080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O3
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: -726.158827591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0607 -1.0525 2.7226 4.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0160 -102.5130 -89.2855 -1.7622 -3.0816 -8.8636

JOB |

Energies

Energy Value Units
SCF Done: -726.158834501 Eh
Zero-point correction 0.276890 Eh
Thermal correction to Energy 0.293865 Eh
Thermal correction to Enthalpy 0.294810 Eh
Thermal correction to Gibbs Free Energy 0.229856 Eh
Sum of electronic and zero-point Energies -725.881945 Eh
Sum of electronic and thermal Energies -725.864969 Eh
Sum of electronic and thermal Enthalpies -725.864025 Eh
Sum of electronic and thermal Free Energies -725.928978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0273 -1.0899 -2.7451 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3548 -102.1854 -89.9603 1.4510 -3.5644 9.1003

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