GENERAL INFO

Title: 000187156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -1020.12424585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8401 1.4139 -1.7812 2.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2329 -114.4494 -134.8308 -9.2004 -2.3482 -6.2293

JOB |

Energies

Energy Value Units
SCF Done: -1020.12417718 Eh
Zero-point correction 0.292765 Eh
Thermal correction to Energy 0.311299 Eh
Thermal correction to Enthalpy 0.312243 Eh
Thermal correction to Gibbs Free Energy 0.246685 Eh
Sum of electronic and zero-point Energies -1019.831412 Eh
Sum of electronic and thermal Energies -1019.812878 Eh
Sum of electronic and thermal Enthalpies -1019.811934 Eh
Sum of electronic and thermal Free Energies -1019.877492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7843 -1.4790 1.7540 2.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3192 -113.4487 -134.7698 7.3215 2.5400 -5.7044

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