GENERAL INFO

Title: 000164753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 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: -1233.02984333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9142 -0.6484 -1.8062 10.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1808 -146.8222 -135.6714 9.2777 8.7877 -8.8526

JOB |

Energies

Energy Value Units
SCF Done: -1233.02981130 Eh
Zero-point correction 0.308491 Eh
Thermal correction to Energy 0.333245 Eh
Thermal correction to Enthalpy 0.334189 Eh
Thermal correction to Gibbs Free Energy 0.247089 Eh
Sum of electronic and zero-point Energies -1232.721320 Eh
Sum of electronic and thermal Energies -1232.696566 Eh
Sum of electronic and thermal Enthalpies -1232.695622 Eh
Sum of electronic and thermal Free Energies -1232.782722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9993 -0.5762 1.2944 10.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6031 -148.2466 -135.2360 -8.4510 6.8866 8.6616

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