GENERAL INFO

Title: 000111055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88673
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: -705.294912102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4157 0.9537 0.3116 5.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0870 -77.6910 -89.0718 -8.0103 -3.5986 -2.0788

JOB |

Energies

Energy Value Units
SCF Done: -705.294951251 Eh
Zero-point correction 0.199776 Eh
Thermal correction to Energy 0.213468 Eh
Thermal correction to Enthalpy 0.214412 Eh
Thermal correction to Gibbs Free Energy 0.159546 Eh
Sum of electronic and zero-point Energies -705.095175 Eh
Sum of electronic and thermal Energies -705.081483 Eh
Sum of electronic and thermal Enthalpies -705.080539 Eh
Sum of electronic and thermal Free Energies -705.135406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4107 1.0183 -0.1466 5.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8330 -78.2565 -88.5045 8.4770 -2.5894 3.0037

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