GENERAL INFO

Title: 000187609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 F 1 O 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: -1060.56427172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9589 -1.9175 0.7169 2.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0040 -126.7564 -144.7372 -5.5348 4.8951 7.4119

JOB |

Energies

Energy Value Units
SCF Done: -1060.56428721 Eh
Zero-point correction 0.341179 Eh
Thermal correction to Energy 0.362244 Eh
Thermal correction to Enthalpy 0.363188 Eh
Thermal correction to Gibbs Free Energy 0.292240 Eh
Sum of electronic and zero-point Energies -1060.223108 Eh
Sum of electronic and thermal Energies -1060.202043 Eh
Sum of electronic and thermal Enthalpies -1060.201099 Eh
Sum of electronic and thermal Free Energies -1060.272047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9439 1.9537 0.6348 2.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9026 -127.1697 -144.0513 -5.6527 -4.5683 -8.0917

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