GENERAL INFO

Title: 000206640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123942
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: -749.099005270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0557 1.3625 2.1551 2.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0060 -83.4970 -109.8889 3.7146 -0.4758 4.2131

JOB |

Energies

Energy Value Units
SCF Done: -749.099034551 Eh
Zero-point correction 0.299070 Eh
Thermal correction to Energy 0.316470 Eh
Thermal correction to Enthalpy 0.317414 Eh
Thermal correction to Gibbs Free Energy 0.254518 Eh
Sum of electronic and zero-point Energies -748.799964 Eh
Sum of electronic and thermal Energies -748.782565 Eh
Sum of electronic and thermal Enthalpies -748.781621 Eh
Sum of electronic and thermal Free Energies -748.844516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1872 -1.4027 2.1218 2.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2011 -86.4668 -110.0107 6.6345 -2.1151 -3.5602

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