GENERAL INFO

Title: 000123049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 2 O 1
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: -775.349287140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8910 2.0963 0.4194 2.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5920 -90.1615 -85.1245 -4.3176 -2.4019 2.5339

JOB |

Energies

Energy Value Units
SCF Done: -775.349311574 Eh
Zero-point correction 0.192888 Eh
Thermal correction to Energy 0.206460 Eh
Thermal correction to Enthalpy 0.207404 Eh
Thermal correction to Gibbs Free Energy 0.150362 Eh
Sum of electronic and zero-point Energies -775.156424 Eh
Sum of electronic and thermal Energies -775.142852 Eh
Sum of electronic and thermal Enthalpies -775.141908 Eh
Sum of electronic and thermal Free Energies -775.198949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8463 1.7363 1.3131 2.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6807 -90.9063 -84.2949 -2.0377 -4.4663 -0.4824

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