GENERAL INFO

Title: 000250487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.130988188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0817 -0.4113 -0.0254 1.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7538 -114.8636 -99.2438 3.1640 1.6220 -1.2523

JOB |

Energies

Energy Value Units
SCF Done: -749.130955829 Eh
Zero-point correction 0.306213 Eh
Thermal correction to Energy 0.321342 Eh
Thermal correction to Enthalpy 0.322286 Eh
Thermal correction to Gibbs Free Energy 0.263264 Eh
Sum of electronic and zero-point Energies -748.824743 Eh
Sum of electronic and thermal Energies -748.809614 Eh
Sum of electronic and thermal Enthalpies -748.808670 Eh
Sum of electronic and thermal Free Energies -748.867691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1013 -0.3574 -0.0030 1.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2853 -115.1875 -99.2118 1.8972 1.3896 -0.8904

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