GENERAL INFO

Title: 000043674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28147
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: -1071.29333199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0602 0.2970 0.4783 4.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4240 -112.2663 -153.4892 2.3801 0.8982 4.3752

JOB |

Energies

Energy Value Units
SCF Done: -1071.29331572 Eh
Zero-point correction 0.310891 Eh
Thermal correction to Energy 0.329257 Eh
Thermal correction to Enthalpy 0.330201 Eh
Thermal correction to Gibbs Free Energy 0.265989 Eh
Sum of electronic and zero-point Energies -1070.982425 Eh
Sum of electronic and thermal Energies -1070.964059 Eh
Sum of electronic and thermal Enthalpies -1070.963115 Eh
Sum of electronic and thermal Free Energies -1071.027327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0595 0.2844 0.4925 4.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8888 -112.1517 -153.6144 2.6079 1.0356 3.6841

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