GENERAL INFO

Title: 000298132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O5
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: -1111.85139965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5427 0.1480 -1.2946 4.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7783 -138.3696 -140.3027 8.4571 -23.2203 0.5919

JOB |

Energies

Energy Value Units
SCF Done: -1111.85140814 Eh
Zero-point correction 0.368353 Eh
Thermal correction to Energy 0.393017 Eh
Thermal correction to Enthalpy 0.393961 Eh
Thermal correction to Gibbs Free Energy 0.310277 Eh
Sum of electronic and zero-point Energies -1111.483055 Eh
Sum of electronic and thermal Energies -1111.458391 Eh
Sum of electronic and thermal Enthalpies -1111.457447 Eh
Sum of electronic and thermal Free Energies -1111.541131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5329 0.2191 1.3191 4.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0439 -138.5931 -140.3440 -9.3071 -22.9502 -0.9426

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