GENERAL INFO

Title: 000190065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 2
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: -919.794095728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3627 1.8290 -0.4094 3.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3416 -117.3536 -128.6651 -10.0232 -0.1553 -2.7429

JOB |

Energies

Energy Value Units
SCF Done: -919.794125463 Eh
Zero-point correction 0.279670 Eh
Thermal correction to Energy 0.295786 Eh
Thermal correction to Enthalpy 0.296730 Eh
Thermal correction to Gibbs Free Energy 0.236682 Eh
Sum of electronic and zero-point Energies -919.514456 Eh
Sum of electronic and thermal Energies -919.498340 Eh
Sum of electronic and thermal Enthalpies -919.497395 Eh
Sum of electronic and thermal Free Energies -919.557443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4363 1.7134 0.2786 3.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1716 -116.0289 -128.8827 8.9308 -0.8235 2.4481

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