GENERAL INFO

Title: 000198699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1100.34628869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2681 -2.9828 -2.8319 4.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1518 -130.5000 -112.8713 -1.6444 1.8431 4.5861

JOB |

Energies

Energy Value Units
SCF Done: -1100.34622854 Eh
Zero-point correction 0.260199 Eh
Thermal correction to Energy 0.279567 Eh
Thermal correction to Enthalpy 0.280511 Eh
Thermal correction to Gibbs Free Energy 0.211669 Eh
Sum of electronic and zero-point Energies -1100.086030 Eh
Sum of electronic and thermal Energies -1100.066662 Eh
Sum of electronic and thermal Enthalpies -1100.065718 Eh
Sum of electronic and thermal Free Energies -1100.134560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 -4.0941 0.4015 4.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5635 -116.4269 -127.9305 1.7562 2.7619 8.2747

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