GENERAL INFO

Title: 000131899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 5
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: -1147.59187645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5403 -2.3519 -0.7379 2.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6433 -140.8792 -146.3947 21.8446 15.0148 -11.3635

JOB |

Energies

Energy Value Units
SCF Done: -1147.59188198 Eh
Zero-point correction 0.332785 Eh
Thermal correction to Energy 0.354432 Eh
Thermal correction to Enthalpy 0.355376 Eh
Thermal correction to Gibbs Free Energy 0.283093 Eh
Sum of electronic and zero-point Energies -1147.259097 Eh
Sum of electronic and thermal Energies -1147.237450 Eh
Sum of electronic and thermal Enthalpies -1147.236506 Eh
Sum of electronic and thermal Free Energies -1147.308789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5392 -2.3017 -0.8830 2.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6855 -139.2094 -147.9314 20.6501 16.2076 -10.9141

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