GENERAL INFO

Title: 000088711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56326
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: -1121.35447223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8225 2.7239 -4.1099 8.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9567 -133.2041 -116.5550 -3.2495 1.3922 -2.0553

JOB |

Energies

Energy Value Units
SCF Done: -1121.35441877 Eh
Zero-point correction 0.269672 Eh
Thermal correction to Energy 0.289931 Eh
Thermal correction to Enthalpy 0.290875 Eh
Thermal correction to Gibbs Free Energy 0.219576 Eh
Sum of electronic and zero-point Energies -1121.084747 Eh
Sum of electronic and thermal Energies -1121.064488 Eh
Sum of electronic and thermal Enthalpies -1121.063544 Eh
Sum of electronic and thermal Free Energies -1121.134842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3662 -4.6415 2.9653 8.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8655 -131.4111 -119.5472 5.1003 -1.2842 -6.0522

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