GENERAL INFO

Title: 000273157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170721
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: -556.199205600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9789 5.1551 0.4006 5.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5008 -80.5767 -78.9717 4.8580 -0.1792 -1.2955

JOB |

Energies

Energy Value Units
SCF Done: -556.199192670 Eh
Zero-point correction 0.216133 Eh
Thermal correction to Energy 0.227298 Eh
Thermal correction to Enthalpy 0.228242 Eh
Thermal correction to Gibbs Free Energy 0.179576 Eh
Sum of electronic and zero-point Energies -555.983060 Eh
Sum of electronic and thermal Energies -555.971895 Eh
Sum of electronic and thermal Enthalpies -555.970951 Eh
Sum of electronic and thermal Free Energies -556.019617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0213 5.1460 0.4120 5.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6432 -81.1028 -79.0028 4.1910 -0.4069 -1.5490

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