GENERAL INFO

Title: 000164738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 1
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: -556.210857626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5771 -0.4764 -0.0098 2.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4645 -64.6586 -82.0641 -9.8801 -0.4569 0.6945

JOB |

Energies

Energy Value Units
SCF Done: -556.210866365 Eh
Zero-point correction 0.213260 Eh
Thermal correction to Energy 0.225952 Eh
Thermal correction to Enthalpy 0.226897 Eh
Thermal correction to Gibbs Free Energy 0.174749 Eh
Sum of electronic and zero-point Energies -555.997606 Eh
Sum of electronic and thermal Energies -555.984914 Eh
Sum of electronic and thermal Enthalpies -555.983970 Eh
Sum of electronic and thermal Free Energies -556.036118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5598 0.5616 0.0025 2.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8650 -65.3830 -82.0925 10.1839 -0.0121 -0.0060

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