GENERAL INFO

Title: 000082726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52111
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: -969.937477200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5278 -0.0007 0.5582 8.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8131 -111.9601 -107.4739 0.0004 0.2636 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -969.937464054 Eh
Zero-point correction 0.237428 Eh
Thermal correction to Energy 0.256787 Eh
Thermal correction to Enthalpy 0.257731 Eh
Thermal correction to Gibbs Free Energy 0.186224 Eh
Sum of electronic and zero-point Energies -969.700036 Eh
Sum of electronic and thermal Energies -969.680677 Eh
Sum of electronic and thermal Enthalpies -969.679733 Eh
Sum of electronic and thermal Free Energies -969.751240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5458 0.0005 0.0027 8.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8015 -111.9601 -107.4792 -0.0005 -0.0096 -0.0051

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