GENERAL INFO

Title: 000264129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO6
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: -1007.92393366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 -3.5696 0.6566 3.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6748 -140.5791 -113.6154 -10.1889 11.0728 4.7075

JOB |

Energies

Energy Value Units
SCF Done: -1007.92394116 Eh
Zero-point correction 0.244167 Eh
Thermal correction to Energy 0.263303 Eh
Thermal correction to Enthalpy 0.264247 Eh
Thermal correction to Gibbs Free Energy 0.194700 Eh
Sum of electronic and zero-point Energies -1007.679774 Eh
Sum of electronic and thermal Energies -1007.660638 Eh
Sum of electronic and thermal Enthalpies -1007.659694 Eh
Sum of electronic and thermal Free Energies -1007.729241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7223 -3.5568 0.0943 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1155 -133.9420 -114.6314 -23.2545 6.2639 -0.0594

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