GENERAL INFO

Title: 000010617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 3
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: -994.960140532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2736 1.5512 0.0537 3.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2729 -127.2241 -136.6719 -9.9663 -0.1830 0.2244

JOB |

Energies

Energy Value Units
SCF Done: -994.960145006 Eh
Zero-point correction 0.281442 Eh
Thermal correction to Energy 0.298942 Eh
Thermal correction to Enthalpy 0.299886 Eh
Thermal correction to Gibbs Free Energy 0.234725 Eh
Sum of electronic and zero-point Energies -994.678703 Eh
Sum of electronic and thermal Energies -994.661203 Eh
Sum of electronic and thermal Enthalpies -994.660259 Eh
Sum of electronic and thermal Free Energies -994.725420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2644 1.5707 0.0500 3.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6773 -127.4215 -136.6724 -9.6046 -0.1593 0.2109

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