GENERAL INFO

Title: 000025939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17277
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: -705.339781610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1936 -0.2520 -0.5500 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4976 -89.2139 -85.6911 7.2900 5.8382 -10.3463

JOB |

Energies

Energy Value Units
SCF Done: -705.339741557 Eh
Zero-point correction 0.201268 Eh
Thermal correction to Energy 0.214276 Eh
Thermal correction to Enthalpy 0.215220 Eh
Thermal correction to Gibbs Free Energy 0.160562 Eh
Sum of electronic and zero-point Energies -705.138473 Eh
Sum of electronic and thermal Energies -705.125466 Eh
Sum of electronic and thermal Enthalpies -705.124521 Eh
Sum of electronic and thermal Free Energies -705.179180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2245 0.4700 0.2654 1.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6931 -96.5735 -78.5328 -9.7105 -1.8068 -5.3057

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