GENERAL INFO

Title: 000081715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52826
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: -954.722622752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3289 -0.2629 2.9348 3.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8301 -107.4710 -120.0529 8.4112 3.8628 1.2297

JOB |

Energies

Energy Value Units
SCF Done: -954.722616081 Eh
Zero-point correction 0.325429 Eh
Thermal correction to Energy 0.347887 Eh
Thermal correction to Enthalpy 0.348832 Eh
Thermal correction to Gibbs Free Energy 0.270130 Eh
Sum of electronic and zero-point Energies -954.397187 Eh
Sum of electronic and thermal Energies -954.374729 Eh
Sum of electronic and thermal Enthalpies -954.373784 Eh
Sum of electronic and thermal Free Energies -954.452486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2226 0.5471 -2.9777 3.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6012 -106.5924 -120.2996 -8.0417 -4.0796 1.7099

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