GENERAL INFO

Title: 000096647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1121.35159664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4085 -1.8888 -3.9769 6.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4944 -138.6161 -125.0025 6.8627 3.7833 -6.4888

JOB |

Energies

Energy Value Units
SCF Done: -1121.35158009 Eh
Zero-point correction 0.269978 Eh
Thermal correction to Energy 0.289994 Eh
Thermal correction to Enthalpy 0.290938 Eh
Thermal correction to Gibbs Free Energy 0.220867 Eh
Sum of electronic and zero-point Energies -1121.081602 Eh
Sum of electronic and thermal Energies -1121.061586 Eh
Sum of electronic and thermal Enthalpies -1121.060642 Eh
Sum of electronic and thermal Free Energies -1121.130713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4719 4.4976 -2.5562 6.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7737 -134.3805 -122.9315 11.8436 -1.0589 0.1866

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