GENERAL INFO

Title: 000089445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -812.101552761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2554 -2.2771 0.4736 3.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6407 -110.4949 -111.2095 8.2683 -0.0362 0.2402

JOB |

Energies

Energy Value Units
SCF Done: -812.101578432 Eh
Zero-point correction 0.301552 Eh
Thermal correction to Energy 0.319359 Eh
Thermal correction to Enthalpy 0.320303 Eh
Thermal correction to Gibbs Free Energy 0.254591 Eh
Sum of electronic and zero-point Energies -811.800026 Eh
Sum of electronic and thermal Energies -811.782220 Eh
Sum of electronic and thermal Enthalpies -811.781275 Eh
Sum of electronic and thermal Free Energies -811.846988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2717 2.3022 -0.1915 3.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0011 -109.8747 -111.2279 -8.1381 -0.1626 -0.1566

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