GENERAL INFO

Title: 000270550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O
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: -810.174576614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6169 -3.6479 -0.1316 3.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2262 -124.1653 -121.2728 3.0816 -0.9357 -0.5658

JOB |

Energies

Energy Value Units
SCF Done: -810.174536392 Eh
Zero-point correction 0.336948 Eh
Thermal correction to Energy 0.352965 Eh
Thermal correction to Enthalpy 0.353909 Eh
Thermal correction to Gibbs Free Energy 0.292401 Eh
Sum of electronic and zero-point Energies -809.837588 Eh
Sum of electronic and thermal Energies -809.821571 Eh
Sum of electronic and thermal Enthalpies -809.820627 Eh
Sum of electronic and thermal Free Energies -809.882135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8924 3.5903 -0.1229 3.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7824 -124.1691 -121.2397 -1.3452 0.8335 -0.2074

Report data Creative Commons License
This HTML file Creative Commons License