GENERAL INFO

Title: 000178702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 3
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: -961.637505868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8669 2.3792 0.2374 3.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3014 -116.5534 -133.4685 -0.4107 0.5681 2.5097

JOB |

Energies

Energy Value Units
SCF Done: -961.637465858 Eh
Zero-point correction 0.362064 Eh
Thermal correction to Energy 0.383984 Eh
Thermal correction to Enthalpy 0.384929 Eh
Thermal correction to Gibbs Free Energy 0.306472 Eh
Sum of electronic and zero-point Energies -961.275402 Eh
Sum of electronic and thermal Energies -961.253482 Eh
Sum of electronic and thermal Enthalpies -961.252537 Eh
Sum of electronic and thermal Free Energies -961.330994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0962 -2.0810 -0.1423 3.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8370 -116.9671 -133.3469 0.3393 -1.2325 2.6244

Report data Creative Commons License
This HTML file Creative Commons License