GENERAL INFO

Title: 000260070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O5
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: -1110.64940915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0789 2.3226 -1.1121 2.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0695 -145.2244 -141.0610 3.1353 -2.7184 -0.3629

JOB |

Energies

Energy Value Units
SCF Done: -1110.64939432 Eh
Zero-point correction 0.345053 Eh
Thermal correction to Energy 0.369728 Eh
Thermal correction to Enthalpy 0.370672 Eh
Thermal correction to Gibbs Free Energy 0.288091 Eh
Sum of electronic and zero-point Energies -1110.304342 Eh
Sum of electronic and thermal Energies -1110.279667 Eh
Sum of electronic and thermal Enthalpies -1110.278722 Eh
Sum of electronic and thermal Free Energies -1110.361303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1304 2.2448 -1.2155 2.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0034 -145.5800 -141.3588 1.4670 -2.3881 0.2395

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