GENERAL INFO

Title: 000048473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30310
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: -800.120624341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 2.3877 -0.7406 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4879 -99.1221 -104.9751 5.5109 -1.0944 -0.5162

JOB |

Energies

Energy Value Units
SCF Done: -800.120651059 Eh
Zero-point correction 0.258772 Eh
Thermal correction to Energy 0.275995 Eh
Thermal correction to Enthalpy 0.276939 Eh
Thermal correction to Gibbs Free Energy 0.213409 Eh
Sum of electronic and zero-point Energies -799.861879 Eh
Sum of electronic and thermal Energies -799.844656 Eh
Sum of electronic and thermal Enthalpies -799.843712 Eh
Sum of electronic and thermal Free Energies -799.907242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3409 -2.1419 0.6291 2.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7327 -101.3208 -104.9644 -1.9001 -0.4133 -0.1321

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