GENERAL INFO

Title: 000150175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100112
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: -855.477323883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0340 -1.6099 0.2193 3.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2783 -98.7468 -95.3816 18.3102 -1.0146 -1.1408

JOB |

Energies

Energy Value Units
SCF Done: -855.477309222 Eh
Zero-point correction 0.205627 Eh
Thermal correction to Energy 0.221762 Eh
Thermal correction to Enthalpy 0.222706 Eh
Thermal correction to Gibbs Free Energy 0.158020 Eh
Sum of electronic and zero-point Energies -855.271682 Eh
Sum of electronic and thermal Energies -855.255547 Eh
Sum of electronic and thermal Enthalpies -855.254603 Eh
Sum of electronic and thermal Free Energies -855.319289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0910 1.4839 0.2961 3.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2648 -100.2986 -95.2596 19.2750 2.7271 0.7279

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