GENERAL INFO

Title: 000097839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 3
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: -705.326242831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1468 -1.2224 -1.5078 2.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3484 -92.6480 -88.0632 -17.8314 -1.5183 0.7338

JOB |

Energies

Energy Value Units
SCF Done: -705.326225897 Eh
Zero-point correction 0.201624 Eh
Thermal correction to Energy 0.214665 Eh
Thermal correction to Enthalpy 0.215610 Eh
Thermal correction to Gibbs Free Energy 0.158930 Eh
Sum of electronic and zero-point Energies -705.124602 Eh
Sum of electronic and thermal Energies -705.111561 Eh
Sum of electronic and thermal Enthalpies -705.110616 Eh
Sum of electronic and thermal Free Energies -705.167296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1054 -1.3471 1.4302 2.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3441 -93.2623 -88.5154 17.3805 -0.0883 -0.6907

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