GENERAL INFO

Title: 000076608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48683
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: -1121.35601926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8438 0.8737 -2.8750 3.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8077 -127.8924 -123.9399 14.2971 3.8392 -2.6767

JOB |

Energies

Energy Value Units
SCF Done: -1121.35600475 Eh
Zero-point correction 0.270019 Eh
Thermal correction to Energy 0.290117 Eh
Thermal correction to Enthalpy 0.291061 Eh
Thermal correction to Gibbs Free Energy 0.220434 Eh
Sum of electronic and zero-point Energies -1121.085986 Eh
Sum of electronic and thermal Energies -1121.065888 Eh
Sum of electronic and thermal Enthalpies -1121.064944 Eh
Sum of electronic and thermal Free Energies -1121.135571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7419 0.8035 -2.9579 3.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3995 -125.1242 -122.5047 6.3551 1.6077 0.0382

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