GENERAL INFO

Title: 000250280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157548
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: -556.174296096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4084 -3.2456 -2.6518 4.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3714 -79.0694 -81.9392 -4.7714 -2.1557 -3.9057

JOB |

Energies

Energy Value Units
SCF Done: -556.174308091 Eh
Zero-point correction 0.211854 Eh
Thermal correction to Energy 0.224743 Eh
Thermal correction to Enthalpy 0.225687 Eh
Thermal correction to Gibbs Free Energy 0.171205 Eh
Sum of electronic and zero-point Energies -555.962455 Eh
Sum of electronic and thermal Energies -555.949565 Eh
Sum of electronic and thermal Enthalpies -555.948621 Eh
Sum of electronic and thermal Free Energies -556.003103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6777 3.8575 1.5476 4.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9540 -80.7261 -78.9538 6.0637 1.5856 -3.1254

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