GENERAL INFO

Title: 000027130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 F 1 N 2
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: -792.458017795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4468 0.7996 -3.3643 3.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8862 -109.5703 -108.8021 8.8865 -4.8818 6.5097

JOB |

Energies

Energy Value Units
SCF Done: -792.457974568 Eh
Zero-point correction 0.326039 Eh
Thermal correction to Energy 0.344947 Eh
Thermal correction to Enthalpy 0.345891 Eh
Thermal correction to Gibbs Free Energy 0.279153 Eh
Sum of electronic and zero-point Energies -792.131935 Eh
Sum of electronic and thermal Energies -792.113027 Eh
Sum of electronic and thermal Enthalpies -792.112083 Eh
Sum of electronic and thermal Free Energies -792.178822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5906 -0.6970 -3.3648 3.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6855 -111.5435 -109.6009 9.6907 4.1297 -7.3421

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