GENERAL INFO

Title: 000171765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107900
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: -954.668175483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4437 3.6119 0.2237 4.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7969 -121.6203 -121.2252 10.0429 -5.2070 -4.4512

JOB |

Energies

Energy Value Units
SCF Done: -954.668027763 Eh
Zero-point correction 0.324665 Eh
Thermal correction to Energy 0.343342 Eh
Thermal correction to Enthalpy 0.344286 Eh
Thermal correction to Gibbs Free Energy 0.277080 Eh
Sum of electronic and zero-point Energies -954.343363 Eh
Sum of electronic and thermal Energies -954.324686 Eh
Sum of electronic and thermal Enthalpies -954.323742 Eh
Sum of electronic and thermal Free Energies -954.390948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2202 3.8189 0.0636 4.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0853 -123.4410 -120.6875 -8.3468 -6.4159 3.5861

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