GENERAL INFO

Title: 000081839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52700
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: -856.787111547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2752 0.8892 2.5586 2.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6797 -91.1361 -96.5030 4.0528 3.1712 0.0647

JOB |

Energies

Energy Value Units
SCF Done: -856.787110587 Eh
Zero-point correction 0.228358 Eh
Thermal correction to Energy 0.245288 Eh
Thermal correction to Enthalpy 0.246232 Eh
Thermal correction to Gibbs Free Energy 0.180212 Eh
Sum of electronic and zero-point Energies -856.558753 Eh
Sum of electronic and thermal Energies -856.541823 Eh
Sum of electronic and thermal Enthalpies -856.540878 Eh
Sum of electronic and thermal Free Energies -856.606898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5057 1.3037 2.2353 2.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3974 -92.3632 -96.5840 3.8495 1.6711 -1.5885

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