GENERAL INFO

Title: 000066494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 4
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: -1071.26221360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1943 1.8413 1.3211 2.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2526 -124.9508 -132.8576 -7.7040 0.5633 -8.3725

JOB |

Energies

Energy Value Units
SCF Done: -1071.26228963 Eh
Zero-point correction 0.306029 Eh
Thermal correction to Energy 0.326739 Eh
Thermal correction to Enthalpy 0.327683 Eh
Thermal correction to Gibbs Free Energy 0.254343 Eh
Sum of electronic and zero-point Energies -1070.956260 Eh
Sum of electronic and thermal Energies -1070.935551 Eh
Sum of electronic and thermal Enthalpies -1070.934606 Eh
Sum of electronic and thermal Free Energies -1071.007946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1091 -1.8971 -1.2502 2.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4992 -125.1375 -132.2694 7.9659 -0.5823 -8.3605

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