GENERAL INFO

Title: 000252703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11FO
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: -828.432616988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4547 -0.2013 4.4400 4.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3875 -110.6403 -106.9005 3.3103 -1.2689 -0.8774

JOB |

Energies

Energy Value Units
SCF Done: -828.432620429 Eh
Zero-point correction 0.225480 Eh
Thermal correction to Energy 0.240003 Eh
Thermal correction to Enthalpy 0.240947 Eh
Thermal correction to Gibbs Free Energy 0.182919 Eh
Sum of electronic and zero-point Energies -828.207140 Eh
Sum of electronic and thermal Energies -828.192618 Eh
Sum of electronic and thermal Enthalpies -828.191673 Eh
Sum of electronic and thermal Free Energies -828.249702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7093 -4.3524 0.0572 4.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0315 -106.0284 -110.9655 1.3477 2.7143 0.9502

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