GENERAL INFO

Title: 000121968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 F 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -889.627412003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4807 -1.3955 -1.3136 1.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0411 -116.0394 -120.5251 0.4897 1.0796 1.8066

JOB |

Energies

Energy Value Units
SCF Done: -889.627386296 Eh
Zero-point correction 0.352269 Eh
Thermal correction to Energy 0.371290 Eh
Thermal correction to Enthalpy 0.372234 Eh
Thermal correction to Gibbs Free Energy 0.302781 Eh
Sum of electronic and zero-point Energies -889.275117 Eh
Sum of electronic and thermal Energies -889.256097 Eh
Sum of electronic and thermal Enthalpies -889.255152 Eh
Sum of electronic and thermal Free Energies -889.324605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4726 1.7965 -0.6724 1.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1344 -115.5167 -121.0844 1.1771 -0.7317 0.2627

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