GENERAL INFO

Title: 000291200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO6
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: -969.989772010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0915 5.9685 -1.8217 6.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6437 -105.9759 -112.5494 4.5039 -0.5970 5.6492

JOB |

Energies

Energy Value Units
SCF Done: -969.989785317 Eh
Zero-point correction 0.239588 Eh
Thermal correction to Energy 0.258250 Eh
Thermal correction to Enthalpy 0.259194 Eh
Thermal correction to Gibbs Free Energy 0.190111 Eh
Sum of electronic and zero-point Energies -969.750198 Eh
Sum of electronic and thermal Energies -969.731536 Eh
Sum of electronic and thermal Enthalpies -969.730592 Eh
Sum of electronic and thermal Free Energies -969.799674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2475 -6.0065 1.4800 6.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9107 -106.9410 -112.0983 -5.3393 1.1675 6.2518

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