GENERAL INFO

Title: 000047452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30179
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: -705.263285501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6090 -3.3551 -1.7376 4.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8260 -84.8854 -89.0016 3.5786 1.4914 -1.1680

JOB |

Energies

Energy Value Units
SCF Done: -705.263282920 Eh
Zero-point correction 0.199261 Eh
Thermal correction to Energy 0.213089 Eh
Thermal correction to Enthalpy 0.214033 Eh
Thermal correction to Gibbs Free Energy 0.156651 Eh
Sum of electronic and zero-point Energies -705.064022 Eh
Sum of electronic and thermal Energies -705.050194 Eh
Sum of electronic and thermal Enthalpies -705.049250 Eh
Sum of electronic and thermal Free Energies -705.106632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6256 -3.4694 1.4779 4.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7593 -85.3022 -88.7883 -3.6757 1.1163 1.5150

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