GENERAL INFO

Title: 000001518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.432843243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2247 3.5645 -3.7659 14.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.5297 -89.0039 -105.4355 -13.0747 5.8493 3.9688

JOB |

Energies

Energy Value Units
SCF Done: -750.432753469 Eh
Zero-point correction 0.323509 Eh
Thermal correction to Energy 0.339881 Eh
Thermal correction to Enthalpy 0.340825 Eh
Thermal correction to Gibbs Free Energy 0.279255 Eh
Sum of electronic and zero-point Energies -750.109245 Eh
Sum of electronic and thermal Energies -750.092873 Eh
Sum of electronic and thermal Enthalpies -750.091929 Eh
Sum of electronic and thermal Free Energies -750.153498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0769 3.5283 2.7280 12.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5949 -91.1199 -104.7618 8.7421 0.6718 -6.3452

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