GENERAL INFO

Title: 000158003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 9
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: -1330.30669206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0849 -0.4019 0.0097 0.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8025 -144.3156 -150.9006 -24.4597 -17.0958 15.2835

JOB |

Energies

Energy Value Units
SCF Done: -1330.30666948 Eh
Zero-point correction 0.344553 Eh
Thermal correction to Energy 0.370570 Eh
Thermal correction to Enthalpy 0.371514 Eh
Thermal correction to Gibbs Free Energy 0.289055 Eh
Sum of electronic and zero-point Energies -1329.962117 Eh
Sum of electronic and thermal Energies -1329.936100 Eh
Sum of electronic and thermal Enthalpies -1329.935156 Eh
Sum of electronic and thermal Free Energies -1330.017614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0572 0.0537 0.4026 0.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2855 -150.3179 -144.3620 -15.0089 24.9988 -16.3231

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