GENERAL INFO

Title: 000069903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -706.542579417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3912 2.0672 1.2132 2.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4921 -91.6216 -90.6698 -18.1148 -1.0997 -2.1526

JOB |

Energies

Energy Value Units
SCF Done: -706.542589906 Eh
Zero-point correction 0.221544 Eh
Thermal correction to Energy 0.236493 Eh
Thermal correction to Enthalpy 0.237437 Eh
Thermal correction to Gibbs Free Energy 0.177956 Eh
Sum of electronic and zero-point Energies -706.321046 Eh
Sum of electronic and thermal Energies -706.306097 Eh
Sum of electronic and thermal Enthalpies -706.305153 Eh
Sum of electronic and thermal Free Energies -706.364634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4414 1.9557 1.3334 2.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1274 -92.0062 -91.1366 -17.4790 -1.9088 -2.5699

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