GENERAL INFO

Title: 000250359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O4
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: -1035.54513201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3010 -0.6248 -2.9654 4.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4896 -128.7553 -137.2857 9.2183 -4.2722 -3.1122

JOB |

Energies

Energy Value Units
SCF Done: -1035.54507050 Eh
Zero-point correction 0.344040 Eh
Thermal correction to Energy 0.366209 Eh
Thermal correction to Enthalpy 0.367153 Eh
Thermal correction to Gibbs Free Energy 0.287934 Eh
Sum of electronic and zero-point Energies -1035.201030 Eh
Sum of electronic and thermal Energies -1035.178861 Eh
Sum of electronic and thermal Enthalpies -1035.177917 Eh
Sum of electronic and thermal Free Energies -1035.257136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6382 1.1903 2.3298 4.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6092 -129.4143 -136.2997 -9.5726 3.5858 -4.1882

Report data Creative Commons License
This HTML file Creative Commons License