GENERAL INFO

Title: 000193679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1073.62869843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3065 2.8862 0.1911 2.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6312 -154.5546 -140.1337 -3.2556 -9.9116 12.7352

JOB |

Energies

Energy Value Units
SCF Done: -1073.62872259 Eh
Zero-point correction 0.348439 Eh
Thermal correction to Energy 0.371194 Eh
Thermal correction to Enthalpy 0.372139 Eh
Thermal correction to Gibbs Free Energy 0.294650 Eh
Sum of electronic and zero-point Energies -1073.280284 Eh
Sum of electronic and thermal Energies -1073.257528 Eh
Sum of electronic and thermal Enthalpies -1073.256584 Eh
Sum of electronic and thermal Free Energies -1073.334073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6021 2.8451 0.0360 2.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1766 -152.4754 -140.9818 -7.1831 -8.9320 14.4940

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