GENERAL INFO

Title: 000094074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 4
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: -800.048743800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.0773 0.8111 0.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7569 -101.9667 -95.0613 -5.7594 -0.4762 -0.7207

JOB |

Energies

Energy Value Units
SCF Done: -800.048727819 Eh
Zero-point correction 0.256805 Eh
Thermal correction to Energy 0.274441 Eh
Thermal correction to Enthalpy 0.275385 Eh
Thermal correction to Gibbs Free Energy 0.207985 Eh
Sum of electronic and zero-point Energies -799.791923 Eh
Sum of electronic and thermal Energies -799.774287 Eh
Sum of electronic and thermal Enthalpies -799.773343 Eh
Sum of electronic and thermal Free Energies -799.840743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.8150 -0.0017 0.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4194 -94.1386 -101.3787 0.0540 6.5127 -0.0420

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