GENERAL INFO

Title: 000150457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -876.074443066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1952 -1.7585 -0.3344 3.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1080 -120.4729 -104.9181 -29.2339 -10.2925 0.3940

JOB |

Energies

Energy Value Units
SCF Done: -876.074463714 Eh
Zero-point correction 0.268193 Eh
Thermal correction to Energy 0.286871 Eh
Thermal correction to Enthalpy 0.287816 Eh
Thermal correction to Gibbs Free Energy 0.217452 Eh
Sum of electronic and zero-point Energies -875.806271 Eh
Sum of electronic and thermal Energies -875.787592 Eh
Sum of electronic and thermal Enthalpies -875.786648 Eh
Sum of electronic and thermal Free Energies -875.857011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1085 -1.8895 -0.4244 3.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1521 -122.9104 -105.0587 -28.1423 -11.6345 -0.9739

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