GENERAL INFO

Title: 000180284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109584
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: -706.479948855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3455 -2.2450 -0.0251 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2853 -73.3113 -93.0046 15.5842 0.4754 0.5622

JOB |

Energies

Energy Value Units
SCF Done: -706.479947971 Eh
Zero-point correction 0.220791 Eh
Thermal correction to Energy 0.236078 Eh
Thermal correction to Enthalpy 0.237022 Eh
Thermal correction to Gibbs Free Energy 0.177685 Eh
Sum of electronic and zero-point Energies -706.259157 Eh
Sum of electronic and thermal Energies -706.243870 Eh
Sum of electronic and thermal Enthalpies -706.242926 Eh
Sum of electronic and thermal Free Energies -706.302263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3161 -2.2753 0.0371 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9960 -73.7022 -93.0237 -15.7081 0.2294 -0.0347

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