GENERAL INFO

Title: 000268597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O4
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: -839.285872985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9690 0.8158 -1.6890 3.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0219 -102.3776 -103.1077 -2.1523 7.5471 -4.2438

JOB |

Energies

Energy Value Units
SCF Done: -839.285853954 Eh
Zero-point correction 0.280788 Eh
Thermal correction to Energy 0.301437 Eh
Thermal correction to Enthalpy 0.302382 Eh
Thermal correction to Gibbs Free Energy 0.227247 Eh
Sum of electronic and zero-point Energies -839.005066 Eh
Sum of electronic and thermal Energies -838.984417 Eh
Sum of electronic and thermal Enthalpies -838.983472 Eh
Sum of electronic and thermal Free Energies -839.058607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9724 -1.8163 0.4406 3.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5112 -101.0622 -104.4713 -8.2471 0.0495 -3.6133

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