GENERAL INFO

Title: 000184392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1023.71380173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0217 1.7757 1.1484 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6462 -126.6318 -138.4594 -16.1054 -4.9755 -8.2900

JOB |

Energies

Energy Value Units
SCF Done: -1023.71380263 Eh
Zero-point correction 0.358235 Eh
Thermal correction to Energy 0.378366 Eh
Thermal correction to Enthalpy 0.379310 Eh
Thermal correction to Gibbs Free Energy 0.311976 Eh
Sum of electronic and zero-point Energies -1023.355568 Eh
Sum of electronic and thermal Energies -1023.335437 Eh
Sum of electronic and thermal Enthalpies -1023.334492 Eh
Sum of electronic and thermal Free Energies -1023.401827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9770 1.8432 1.1191 2.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8376 -127.5288 -138.2948 -16.1602 -4.7115 -8.4152

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