GENERAL INFO

Title: 000284609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O3
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: -994.900730789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 -4.0385 3.7574 5.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5818 -140.0788 -143.2670 2.7009 6.8245 1.7525

JOB |

Energies

Energy Value Units
SCF Done: -994.900690143 Eh
Zero-point correction 0.280461 Eh
Thermal correction to Energy 0.298559 Eh
Thermal correction to Enthalpy 0.299503 Eh
Thermal correction to Gibbs Free Energy 0.232828 Eh
Sum of electronic and zero-point Energies -994.620229 Eh
Sum of electronic and thermal Energies -994.602132 Eh
Sum of electronic and thermal Enthalpies -994.601187 Eh
Sum of electronic and thermal Free Energies -994.667862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0581 -4.7360 -2.8302 5.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9174 -140.4307 -141.7439 -2.5086 7.4935 -2.1009

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