GENERAL INFO

Title: 000197321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -855.478425041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6855 -1.1580 -0.4881 2.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7198 -96.1654 -94.3886 13.9536 1.3675 -1.3735

JOB |

Energies

Energy Value Units
SCF Done: -855.478445652 Eh
Zero-point correction 0.206120 Eh
Thermal correction to Energy 0.222072 Eh
Thermal correction to Enthalpy 0.223016 Eh
Thermal correction to Gibbs Free Energy 0.159728 Eh
Sum of electronic and zero-point Energies -855.272325 Eh
Sum of electronic and thermal Energies -855.256373 Eh
Sum of electronic and thermal Enthalpies -855.255429 Eh
Sum of electronic and thermal Free Energies -855.318718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6967 -1.2153 -0.2027 2.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7953 -97.2377 -93.9046 14.0098 -3.2912 -0.4463

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