GENERAL INFO

Title: 000028339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -954.743917947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6801 -0.0209 -1.7457 3.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4053 -127.9485 -115.6499 6.5711 14.2605 -9.1179

JOB |

Energies

Energy Value Units
SCF Done: -954.743919689 Eh
Zero-point correction 0.328328 Eh
Thermal correction to Energy 0.348134 Eh
Thermal correction to Enthalpy 0.349078 Eh
Thermal correction to Gibbs Free Energy 0.277995 Eh
Sum of electronic and zero-point Energies -954.415591 Eh
Sum of electronic and thermal Energies -954.395786 Eh
Sum of electronic and thermal Enthalpies -954.394841 Eh
Sum of electronic and thermal Free Energies -954.465925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6742 0.0501 1.7542 3.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2312 -128.0723 -115.8243 -6.4174 -14.2780 -9.2303

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