GENERAL INFO

Title: 000050160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33041
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: -994.910424400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1422 -2.2666 -2.6270 4.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8511 -124.1104 -139.2959 7.2424 13.3118 3.4858

JOB |

Energies

Energy Value Units
SCF Done: -994.910401272 Eh
Zero-point correction 0.283798 Eh
Thermal correction to Energy 0.300774 Eh
Thermal correction to Enthalpy 0.301718 Eh
Thermal correction to Gibbs Free Energy 0.239715 Eh
Sum of electronic and zero-point Energies -994.626603 Eh
Sum of electronic and thermal Energies -994.609627 Eh
Sum of electronic and thermal Enthalpies -994.608683 Eh
Sum of electronic and thermal Free Energies -994.670687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2026 2.1593 -2.6446 4.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1079 -123.7272 -138.9945 6.4807 -12.8911 -4.1748

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