GENERAL INFO

Title: 000150633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 6
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: -1104.97739034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2276 -3.1401 1.2968 7.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9424 -134.5394 -130.6363 -1.2952 -6.3382 2.4613

JOB |

Energies

Energy Value Units
SCF Done: -1104.97744162 Eh
Zero-point correction 0.335799 Eh
Thermal correction to Energy 0.357932 Eh
Thermal correction to Enthalpy 0.358877 Eh
Thermal correction to Gibbs Free Energy 0.283797 Eh
Sum of electronic and zero-point Energies -1104.641642 Eh
Sum of electronic and thermal Energies -1104.619509 Eh
Sum of electronic and thermal Enthalpies -1104.618565 Eh
Sum of electronic and thermal Free Energies -1104.693645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2476 -4.9317 -0.6535 7.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0966 -133.4098 -130.7858 -4.6888 -5.8477 -0.7944

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