GENERAL INFO

Title: 000211134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126556
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: -749.069021614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0643 0.5455 -2.5667 3.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8861 -102.6517 -101.4160 -8.8556 5.9396 -3.0414

JOB |

Energies

Energy Value Units
SCF Done: -749.069072496 Eh
Zero-point correction 0.303350 Eh
Thermal correction to Energy 0.319583 Eh
Thermal correction to Enthalpy 0.320528 Eh
Thermal correction to Gibbs Free Energy 0.257929 Eh
Sum of electronic and zero-point Energies -748.765723 Eh
Sum of electronic and thermal Energies -748.749489 Eh
Sum of electronic and thermal Enthalpies -748.748545 Eh
Sum of electronic and thermal Free Energies -748.811144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3071 2.2666 0.8266 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6339 -100.5418 -104.5418 10.5884 -4.0474 -0.5954

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