GENERAL INFO

Title: 000162412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101373
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: -1073.62718859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5050 0.5490 -0.8986 1.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6413 -138.8570 -139.5272 -4.2474 2.8312 -0.7347

JOB |

Energies

Energy Value Units
SCF Done: -1073.62718374 Eh
Zero-point correction 0.350356 Eh
Thermal correction to Energy 0.371834 Eh
Thermal correction to Enthalpy 0.372778 Eh
Thermal correction to Gibbs Free Energy 0.299921 Eh
Sum of electronic and zero-point Energies -1073.276828 Eh
Sum of electronic and thermal Energies -1073.255349 Eh
Sum of electronic and thermal Enthalpies -1073.254405 Eh
Sum of electronic and thermal Free Energies -1073.327262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4685 0.7061 0.8488 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4995 -139.9252 -138.7133 -1.3458 -4.7702 0.3235

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