GENERAL INFO

Title: 000277917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO
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: -556.174576465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6572 -3.3256 -1.8998 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9691 -71.5406 -80.6718 4.8918 2.9352 -0.0970

JOB |

Energies

Energy Value Units
SCF Done: -556.174590557 Eh
Zero-point correction 0.213927 Eh
Thermal correction to Energy 0.225988 Eh
Thermal correction to Enthalpy 0.226932 Eh
Thermal correction to Gibbs Free Energy 0.173820 Eh
Sum of electronic and zero-point Energies -555.960663 Eh
Sum of electronic and thermal Energies -555.948602 Eh
Sum of electronic and thermal Enthalpies -555.947658 Eh
Sum of electronic and thermal Free Energies -556.000770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6162 3.7651 -0.7382 3.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2362 -72.8609 -79.5173 5.2058 -1.3762 2.5202

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