GENERAL INFO

Title: 000290961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182263
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: -578.459513927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 -4.7645 -0.0042 4.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9946 -84.8486 -83.0377 -0.0218 11.7969 -0.0296

JOB |

Energies

Energy Value Units
SCF Done: -578.459509463 Eh
Zero-point correction 0.247091 Eh
Thermal correction to Energy 0.259670 Eh
Thermal correction to Enthalpy 0.260614 Eh
Thermal correction to Gibbs Free Energy 0.206722 Eh
Sum of electronic and zero-point Energies -578.212418 Eh
Sum of electronic and thermal Energies -578.199839 Eh
Sum of electronic and thermal Enthalpies -578.198895 Eh
Sum of electronic and thermal Free Energies -578.252788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 4.7646 0.0000 4.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4631 -85.3440 -83.5689 0.0017 -11.5564 -0.0002

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