GENERAL INFO

Title: 000065115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38660
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: -1121.35797084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2061 3.0106 0.4196 4.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9510 -122.9339 -119.0941 0.5081 -11.5675 2.2827

JOB |

Energies

Energy Value Units
SCF Done: -1121.35799737 Eh
Zero-point correction 0.270071 Eh
Thermal correction to Energy 0.290190 Eh
Thermal correction to Enthalpy 0.291134 Eh
Thermal correction to Gibbs Free Energy 0.220382 Eh
Sum of electronic and zero-point Energies -1121.087926 Eh
Sum of electronic and thermal Energies -1121.067808 Eh
Sum of electronic and thermal Enthalpies -1121.066864 Eh
Sum of electronic and thermal Free Energies -1121.137615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0076 -3.1801 -0.5971 4.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1622 -121.8166 -120.7092 -7.2674 10.7746 -2.3156

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