GENERAL INFO

Title: 000241028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO
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: -633.460510090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4049 -3.4457 1.5296 3.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1108 -90.6616 -90.9092 -3.3724 -1.4863 8.2443

JOB |

Energies

Energy Value Units
SCF Done: -633.460563796 Eh
Zero-point correction 0.245319 Eh
Thermal correction to Energy 0.260191 Eh
Thermal correction to Enthalpy 0.261135 Eh
Thermal correction to Gibbs Free Energy 0.202085 Eh
Sum of electronic and zero-point Energies -633.215245 Eh
Sum of electronic and thermal Energies -633.200373 Eh
Sum of electronic and thermal Enthalpies -633.199429 Eh
Sum of electronic and thermal Free Energies -633.258479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1711 3.3714 1.7268 3.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2041 -90.2782 -92.0794 -1.2700 2.5549 -7.8824

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