GENERAL INFO

Title: 000002253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8871
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: -800.034180754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4708 2.4217 -0.5747 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4990 -102.2060 -92.9679 7.8546 -2.3852 5.6428

JOB |

Energies

Energy Value Units
SCF Done: -800.034176508 Eh
Zero-point correction 0.256211 Eh
Thermal correction to Energy 0.274186 Eh
Thermal correction to Enthalpy 0.275131 Eh
Thermal correction to Gibbs Free Energy 0.210292 Eh
Sum of electronic and zero-point Energies -799.777965 Eh
Sum of electronic and thermal Energies -799.759990 Eh
Sum of electronic and thermal Enthalpies -799.759046 Eh
Sum of electronic and thermal Free Energies -799.823885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8411 -2.1260 -0.6700 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4414 -98.8338 -93.3998 10.6071 3.4318 -5.5394

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