GENERAL INFO

Title: 000050353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1072.40754908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6158 -0.1074 -0.2464 0.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5787 -142.0355 -140.2242 -12.0050 5.7372 -4.9215

JOB |

Energies

Energy Value Units
SCF Done: -1072.40762174 Eh
Zero-point correction 0.329819 Eh
Thermal correction to Energy 0.350862 Eh
Thermal correction to Enthalpy 0.351807 Eh
Thermal correction to Gibbs Free Energy 0.280691 Eh
Sum of electronic and zero-point Energies -1072.077803 Eh
Sum of electronic and thermal Energies -1072.056759 Eh
Sum of electronic and thermal Enthalpies -1072.055815 Eh
Sum of electronic and thermal Free Energies -1072.126931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6188 0.0830 -0.2480 0.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9375 -141.1007 -139.7047 -12.2827 -6.0453 5.2892

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