GENERAL INFO

Title: 000292529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO5
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: -856.695476523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0016 4.0646 -3.4207 8.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0404 -91.4161 -104.4269 9.3075 -2.4216 2.6942

JOB |

Energies

Energy Value Units
SCF Done: -856.695490416 Eh
Zero-point correction 0.227758 Eh
Thermal correction to Energy 0.244845 Eh
Thermal correction to Enthalpy 0.245790 Eh
Thermal correction to Gibbs Free Energy 0.180494 Eh
Sum of electronic and zero-point Energies -856.467733 Eh
Sum of electronic and thermal Energies -856.450645 Eh
Sum of electronic and thermal Enthalpies -856.449701 Eh
Sum of electronic and thermal Free Energies -856.514996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1785 4.0767 -3.0735 8.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3507 -90.8099 -104.7127 9.6592 -3.7544 2.7053

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