GENERAL INFO

Title: 000186413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110451
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: -1060.56422433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1985 1.3805 -0.3172 1.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6361 -129.8774 -145.1036 7.7608 -0.9132 8.8442

JOB |

Energies

Energy Value Units
SCF Done: -1060.56421446 Eh
Zero-point correction 0.341050 Eh
Thermal correction to Energy 0.362154 Eh
Thermal correction to Enthalpy 0.363098 Eh
Thermal correction to Gibbs Free Energy 0.292072 Eh
Sum of electronic and zero-point Energies -1060.223164 Eh
Sum of electronic and thermal Energies -1060.202060 Eh
Sum of electronic and thermal Enthalpies -1060.201116 Eh
Sum of electronic and thermal Free Energies -1060.272142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2511 -1.3828 -0.2652 1.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2329 -130.1111 -144.4248 8.2733 1.4973 -9.0666

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