GENERAL INFO

Title: 000125469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1110.72820005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6119 0.4790 -4.3050 5.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5298 -129.7824 -148.2104 3.8106 1.8969 -7.5051

JOB |

Energies

Energy Value Units
SCF Done: -1110.72810955 Eh
Zero-point correction 0.344955 Eh
Thermal correction to Energy 0.369589 Eh
Thermal correction to Enthalpy 0.370533 Eh
Thermal correction to Gibbs Free Energy 0.288013 Eh
Sum of electronic and zero-point Energies -1110.383154 Eh
Sum of electronic and thermal Energies -1110.358520 Eh
Sum of electronic and thermal Enthalpies -1110.357576 Eh
Sum of electronic and thermal Free Energies -1110.440097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5618 -1.1777 -4.1993 5.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4392 -128.3069 -150.5068 3.2281 -1.9602 4.6937

Report data Creative Commons License
This HTML file Creative Commons License