GENERAL INFO

Title: 000073858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43124
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: -800.112541736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.6159 0.0077 6.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1232 -88.4044 -96.1412 0.0018 1.4579 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -800.112584439 Eh
Zero-point correction 0.257477 Eh
Thermal correction to Energy 0.275445 Eh
Thermal correction to Enthalpy 0.276389 Eh
Thermal correction to Gibbs Free Energy 0.209121 Eh
Sum of electronic and zero-point Energies -799.855108 Eh
Sum of electronic and thermal Energies -799.837139 Eh
Sum of electronic and thermal Enthalpies -799.836195 Eh
Sum of electronic and thermal Free Energies -799.903464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 6.6152 0.0007 6.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5377 -89.5827 -95.7254 0.0010 -1.0641 -0.0038

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