GENERAL INFO

Title: 000164186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: -1115.61985323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1766 -3.5270 1.0838 5.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7369 -131.0720 -148.0829 14.8348 -11.1399 12.9693

JOB |

Energies

Energy Value Units
SCF Done: -1115.61964651 Eh
Zero-point correction 0.343384 Eh
Thermal correction to Energy 0.363592 Eh
Thermal correction to Enthalpy 0.364536 Eh
Thermal correction to Gibbs Free Energy 0.291876 Eh
Sum of electronic and zero-point Energies -1115.276262 Eh
Sum of electronic and thermal Energies -1115.256055 Eh
Sum of electronic and thermal Enthalpies -1115.255110 Eh
Sum of electronic and thermal Free Energies -1115.327770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3506 3.0541 1.6752 5.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1510 -126.8440 -152.0827 9.1475 14.4382 -10.1317

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