GENERAL INFO

Title: 000230208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O
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: -693.599994521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5534 -2.5347 -0.8619 3.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6263 -94.3863 -105.0156 11.2386 3.2691 0.1860

JOB |

Energies

Energy Value Units
SCF Done: -693.599976769 Eh
Zero-point correction 0.270461 Eh
Thermal correction to Energy 0.285994 Eh
Thermal correction to Enthalpy 0.286939 Eh
Thermal correction to Gibbs Free Energy 0.226564 Eh
Sum of electronic and zero-point Energies -693.329515 Eh
Sum of electronic and thermal Energies -693.313982 Eh
Sum of electronic and thermal Enthalpies -693.313038 Eh
Sum of electronic and thermal Free Energies -693.373413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4966 -2.6604 -0.6131 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3430 -95.2570 -104.8792 11.1940 2.3555 -0.5371

Report data Creative Commons License
This HTML file Creative Commons License