GENERAL INFO

Title: 000093495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 5
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: -856.674962359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5956 -3.4719 -0.2615 4.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2218 -106.5488 -98.9920 -27.3885 -3.0788 -0.2585

JOB |

Energies

Energy Value Units
SCF Done: -856.674965619 Eh
Zero-point correction 0.226579 Eh
Thermal correction to Energy 0.243913 Eh
Thermal correction to Enthalpy 0.244857 Eh
Thermal correction to Gibbs Free Energy 0.178655 Eh
Sum of electronic and zero-point Energies -856.448387 Eh
Sum of electronic and thermal Energies -856.431053 Eh
Sum of electronic and thermal Enthalpies -856.430109 Eh
Sum of electronic and thermal Free Energies -856.496311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5630 -3.4979 0.2344 4.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5994 -106.6704 -98.9646 27.7772 -3.0066 0.1284

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