GENERAL INFO

Title: 000124683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 5
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: -952.493824626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2353 -4.0182 2.3191 7.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6189 -112.3109 -113.0948 -9.3158 -8.8730 6.8299

JOB |

Energies

Energy Value Units
SCF Done: -952.493801386 Eh
Zero-point correction 0.295748 Eh
Thermal correction to Energy 0.315672 Eh
Thermal correction to Enthalpy 0.316617 Eh
Thermal correction to Gibbs Free Energy 0.245344 Eh
Sum of electronic and zero-point Energies -952.198054 Eh
Sum of electronic and thermal Energies -952.178129 Eh
Sum of electronic and thermal Enthalpies -952.177185 Eh
Sum of electronic and thermal Free Energies -952.248458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3158 3.9216 -2.2666 7.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9716 -112.2197 -113.6801 9.8425 8.6653 6.8781

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