GENERAL INFO

Title: 000291201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182062
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: -969.990846196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3616 -4.3539 2.5245 6.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4729 -99.0397 -113.4599 -2.2293 2.7203 5.3359

JOB |

Energies

Energy Value Units
SCF Done: -969.990816051 Eh
Zero-point correction 0.239727 Eh
Thermal correction to Energy 0.258316 Eh
Thermal correction to Enthalpy 0.259260 Eh
Thermal correction to Gibbs Free Energy 0.188391 Eh
Sum of electronic and zero-point Energies -969.751089 Eh
Sum of electronic and thermal Energies -969.732500 Eh
Sum of electronic and thermal Enthalpies -969.731556 Eh
Sum of electronic and thermal Free Energies -969.802425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8225 -4.0676 -2.3393 6.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5912 -98.3722 -113.3116 3.4814 3.8046 -5.6269

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