GENERAL INFO

Title: 000016850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 5
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: -1144.02584503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7570 -0.2916 -5.7506 6.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6154 -126.2077 -156.4516 -9.3273 0.4772 -13.6145

JOB |

Energies

Energy Value Units
SCF Done: -1144.02585314 Eh
Zero-point correction 0.266522 Eh
Thermal correction to Energy 0.285755 Eh
Thermal correction to Enthalpy 0.286699 Eh
Thermal correction to Gibbs Free Energy 0.219063 Eh
Sum of electronic and zero-point Energies -1143.759331 Eh
Sum of electronic and thermal Energies -1143.740098 Eh
Sum of electronic and thermal Enthalpies -1143.739154 Eh
Sum of electronic and thermal Free Energies -1143.806790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6770 -0.2320 -5.7772 6.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9545 -126.3580 -156.5569 -9.1852 1.2334 -13.4212

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