GENERAL INFO

Title: 000116322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 7
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: -1178.76629447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8732 4.0269 -4.4002 8.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2804 -138.2355 -137.6948 2.7922 6.9724 4.2087

JOB |

Energies

Energy Value Units
SCF Done: -1178.76630253 Eh
Zero-point correction 0.314505 Eh
Thermal correction to Energy 0.338089 Eh
Thermal correction to Enthalpy 0.339033 Eh
Thermal correction to Gibbs Free Energy 0.260343 Eh
Sum of electronic and zero-point Energies -1178.451797 Eh
Sum of electronic and thermal Energies -1178.428213 Eh
Sum of electronic and thermal Enthalpies -1178.427269 Eh
Sum of electronic and thermal Free Energies -1178.505960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0803 -4.2273 3.9013 8.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8078 -139.4589 -138.3326 -3.3421 -5.7474 4.9894

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