GENERAL INFO

Title: 000221837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.908242565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7251 -2.5581 -0.3260 4.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8968 -96.3331 -87.9155 -11.4344 1.6948 1.0880

JOB |

Energies

Energy Value Units
SCF Done: -635.908167287 Eh
Zero-point correction 0.291033 Eh
Thermal correction to Energy 0.307055 Eh
Thermal correction to Enthalpy 0.307999 Eh
Thermal correction to Gibbs Free Energy 0.246313 Eh
Sum of electronic and zero-point Energies -635.617134 Eh
Sum of electronic and thermal Energies -635.601112 Eh
Sum of electronic and thermal Enthalpies -635.600168 Eh
Sum of electronic and thermal Free Energies -635.661854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5466 -2.8136 -0.1870 4.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8154 -97.4773 -88.0327 -11.1899 2.6759 1.8069

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