GENERAL INFO

Title: 000017753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -867.420134399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3055 -0.9368 -0.1897 4.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7197 -99.2065 -120.4960 4.6400 1.3344 4.3189

JOB |

Energies

Energy Value Units
SCF Done: -867.420134555 Eh
Zero-point correction 0.321319 Eh
Thermal correction to Energy 0.339232 Eh
Thermal correction to Enthalpy 0.340176 Eh
Thermal correction to Gibbs Free Energy 0.274747 Eh
Sum of electronic and zero-point Energies -867.098815 Eh
Sum of electronic and thermal Energies -867.080903 Eh
Sum of electronic and thermal Enthalpies -867.079959 Eh
Sum of electronic and thermal Free Energies -867.145387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2536 1.1360 0.2616 4.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7402 -99.8962 -120.4106 -6.3445 -2.0322 4.4739

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