GENERAL INFO

Title: 000244372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149281
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: -556.142036611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5450 1.5697 -0.2618 1.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3175 -77.6107 -78.6221 4.6516 0.6639 -6.7772

JOB |

Energies

Energy Value Units
SCF Done: -556.142021123 Eh
Zero-point correction 0.214083 Eh
Thermal correction to Energy 0.225316 Eh
Thermal correction to Enthalpy 0.226260 Eh
Thermal correction to Gibbs Free Energy 0.176944 Eh
Sum of electronic and zero-point Energies -555.927938 Eh
Sum of electronic and thermal Energies -555.916705 Eh
Sum of electronic and thermal Enthalpies -555.915761 Eh
Sum of electronic and thermal Free Energies -555.965077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5599 -1.5578 0.2988 1.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2767 -77.6863 -78.2967 -4.5050 -0.5606 -6.7929

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