GENERAL INFO

Title: 000161234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -932.284257875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2139 -2.9476 -0.0778 3.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1934 -89.0647 -100.6539 -3.4144 -2.8456 -0.8341

JOB |

Energies

Energy Value Units
SCF Done: -932.284277860 Eh
Zero-point correction 0.247446 Eh
Thermal correction to Energy 0.264562 Eh
Thermal correction to Enthalpy 0.265506 Eh
Thermal correction to Gibbs Free Energy 0.200746 Eh
Sum of electronic and zero-point Energies -932.036832 Eh
Sum of electronic and thermal Energies -932.019716 Eh
Sum of electronic and thermal Enthalpies -932.018772 Eh
Sum of electronic and thermal Free Energies -932.083531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9347 -3.2515 0.1230 3.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1457 -88.7416 -100.7543 3.1886 -1.1497 1.1400

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