GENERAL INFO

Title: 000127656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66513
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: -1121.36445324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1566 6.0685 -1.0355 6.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2463 -127.4825 -120.3106 13.2482 0.1159 -11.7269

JOB |

Energies

Energy Value Units
SCF Done: -1121.36450928 Eh
Zero-point correction 0.270028 Eh
Thermal correction to Energy 0.290092 Eh
Thermal correction to Enthalpy 0.291036 Eh
Thermal correction to Gibbs Free Energy 0.219892 Eh
Sum of electronic and zero-point Energies -1121.094482 Eh
Sum of electronic and thermal Energies -1121.074417 Eh
Sum of electronic and thermal Enthalpies -1121.073473 Eh
Sum of electronic and thermal Free Energies -1121.144618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4135 -5.3778 3.4106 6.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3818 -132.7131 -112.9438 -2.5596 8.9801 -5.9113

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