GENERAL INFO

Title: 000154741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -844.533248020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0261 -4.8765 0.3459 6.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6955 -118.0603 -129.4952 14.5971 -2.9037 3.7070

JOB |

Energies

Energy Value Units
SCF Done: -844.533244394 Eh
Zero-point correction 0.269977 Eh
Thermal correction to Energy 0.286757 Eh
Thermal correction to Enthalpy 0.287701 Eh
Thermal correction to Gibbs Free Energy 0.225337 Eh
Sum of electronic and zero-point Energies -844.263267 Eh
Sum of electronic and thermal Energies -844.246488 Eh
Sum of electronic and thermal Enthalpies -844.245544 Eh
Sum of electronic and thermal Free Energies -844.307907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1704 -4.7572 -0.2963 6.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7709 -116.7006 -129.4175 -14.9275 -2.9637 -3.6267

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