GENERAL INFO

Title: 000219166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129111
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: -556.167398967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0656 -4.7372 -0.7926 5.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6636 -78.2328 -78.6746 5.5424 1.3076 0.9713

JOB |

Energies

Energy Value Units
SCF Done: -556.167349031 Eh
Zero-point correction 0.210911 Eh
Thermal correction to Energy 0.224224 Eh
Thermal correction to Enthalpy 0.225169 Eh
Thermal correction to Gibbs Free Energy 0.171204 Eh
Sum of electronic and zero-point Energies -555.956438 Eh
Sum of electronic and thermal Energies -555.943125 Eh
Sum of electronic and thermal Enthalpies -555.942180 Eh
Sum of electronic and thermal Free Energies -555.996145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0514 -4.8117 0.0264 5.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7393 -78.2948 -79.0619 -5.9598 0.0808 0.0693

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