GENERAL INFO

Title: 000262088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O5
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: -1147.60217796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8270 1.9305 2.1725 3.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3442 -145.8692 -149.1357 -3.5088 1.9511 0.3132

JOB |

Energies

Energy Value Units
SCF Done: -1147.60214494 Eh
Zero-point correction 0.329460 Eh
Thermal correction to Energy 0.353179 Eh
Thermal correction to Enthalpy 0.354124 Eh
Thermal correction to Gibbs Free Energy 0.272393 Eh
Sum of electronic and zero-point Energies -1147.272685 Eh
Sum of electronic and thermal Energies -1147.248966 Eh
Sum of electronic and thermal Enthalpies -1147.248021 Eh
Sum of electronic and thermal Free Energies -1147.329752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8023 2.9216 0.0439 3.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3118 -146.7666 -147.6244 0.3654 3.8678 1.4858

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