GENERAL INFO

Title: 000284602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179799
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: -578.456513177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3474 0.8883 -0.2545 2.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1184 -80.1955 -78.7921 2.0026 -1.4735 0.8247

JOB |

Energies

Energy Value Units
SCF Done: -578.456435891 Eh
Zero-point correction 0.247063 Eh
Thermal correction to Energy 0.259573 Eh
Thermal correction to Enthalpy 0.260518 Eh
Thermal correction to Gibbs Free Energy 0.208767 Eh
Sum of electronic and zero-point Energies -578.209373 Eh
Sum of electronic and thermal Energies -578.196863 Eh
Sum of electronic and thermal Enthalpies -578.195918 Eh
Sum of electronic and thermal Free Energies -578.247669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3225 0.9589 -0.2299 2.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0015 -80.4885 -78.7033 2.0792 -1.1220 0.7459

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