GENERAL INFO

Title: 000263850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2
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: -578.437732489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2995 0.0619 -0.4448 0.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0311 -79.8213 -74.4566 -12.1311 1.4681 -2.1159

JOB |

Energies

Energy Value Units
SCF Done: -578.437699924 Eh
Zero-point correction 0.245551 Eh
Thermal correction to Energy 0.259566 Eh
Thermal correction to Enthalpy 0.260510 Eh
Thermal correction to Gibbs Free Energy 0.202438 Eh
Sum of electronic and zero-point Energies -578.192149 Eh
Sum of electronic and thermal Energies -578.178134 Eh
Sum of electronic and thermal Enthalpies -578.177190 Eh
Sum of electronic and thermal Free Energies -578.235262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2959 0.0355 0.4499 0.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5576 -79.7382 -74.1582 11.7901 2.0438 1.8270

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