GENERAL INFO

Title: 000299463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12O
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: -843.471001911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5335 -3.6387 0.0000 3.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9133 -118.9244 -126.4239 6.3522 0.0012 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -843.470994525 Eh
Zero-point correction 0.253210 Eh
Thermal correction to Energy 0.267617 Eh
Thermal correction to Enthalpy 0.268561 Eh
Thermal correction to Gibbs Free Energy 0.212157 Eh
Sum of electronic and zero-point Energies -843.217785 Eh
Sum of electronic and thermal Energies -843.203378 Eh
Sum of electronic and thermal Enthalpies -843.202433 Eh
Sum of electronic and thermal Free Energies -843.258838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5792 -3.6317 0.0000 3.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0636 -118.6402 -126.4239 -6.6008 0.0013 -0.0033

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