GENERAL INFO

Title: 000199027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 6
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: -970.024362494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3254 1.2503 0.3086 1.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9800 -101.6418 -111.4463 -1.1587 4.4693 -1.9878

JOB |

Energies

Energy Value Units
SCF Done: -970.024394297 Eh
Zero-point correction 0.237897 Eh
Thermal correction to Energy 0.257262 Eh
Thermal correction to Enthalpy 0.258206 Eh
Thermal correction to Gibbs Free Energy 0.185813 Eh
Sum of electronic and zero-point Energies -969.786498 Eh
Sum of electronic and thermal Energies -969.767132 Eh
Sum of electronic and thermal Enthalpies -969.766188 Eh
Sum of electronic and thermal Free Energies -969.838581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4005 -1.1398 -0.3946 1.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0387 -101.4765 -111.4125 1.3677 -4.6343 -0.6456

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