GENERAL INFO

Title: 000196513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 8
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: -1236.79320708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7083 1.2699 -2.6495 3.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0603 -132.0761 -130.0938 -11.6502 1.1098 -13.6865

JOB |

Energies

Energy Value Units
SCF Done: -1236.79317394 Eh
Zero-point correction 0.310262 Eh
Thermal correction to Energy 0.333084 Eh
Thermal correction to Enthalpy 0.334028 Eh
Thermal correction to Gibbs Free Energy 0.257147 Eh
Sum of electronic and zero-point Energies -1236.482912 Eh
Sum of electronic and thermal Energies -1236.460090 Eh
Sum of electronic and thermal Enthalpies -1236.459146 Eh
Sum of electronic and thermal Free Energies -1236.536027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5411 -2.7521 -1.3909 3.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1040 -119.2813 -143.7853 -11.2533 5.6178 5.1735

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