GENERAL INFO

Title: 000187272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 1 O 3
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: -1096.44668460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1669 2.1265 0.3332 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7332 -132.3294 -142.2950 -1.8512 -3.9645 -4.5590

JOB |

Energies

Energy Value Units
SCF Done: -1096.44669118 Eh
Zero-point correction 0.317517 Eh
Thermal correction to Energy 0.338259 Eh
Thermal correction to Enthalpy 0.339204 Eh
Thermal correction to Gibbs Free Energy 0.268940 Eh
Sum of electronic and zero-point Energies -1096.129174 Eh
Sum of electronic and thermal Energies -1096.108432 Eh
Sum of electronic and thermal Enthalpies -1096.107488 Eh
Sum of electronic and thermal Free Energies -1096.177751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1541 -2.1298 -0.3186 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7705 -132.3968 -142.2062 2.1713 3.9561 -4.6539

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