GENERAL INFO

Title: 000251285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155153
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: -578.443072795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2518 -2.4859 -1.6300 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8446 -75.3342 -83.1167 4.8592 0.5292 -4.6507

JOB |

Energies

Energy Value Units
SCF Done: -578.443059426 Eh
Zero-point correction 0.245734 Eh
Thermal correction to Energy 0.259032 Eh
Thermal correction to Enthalpy 0.259976 Eh
Thermal correction to Gibbs Free Energy 0.206667 Eh
Sum of electronic and zero-point Energies -578.197326 Eh
Sum of electronic and thermal Energies -578.184028 Eh
Sum of electronic and thermal Enthalpies -578.183083 Eh
Sum of electronic and thermal Free Energies -578.236392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1004 2.9891 0.5090 3.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6879 -79.2936 -78.4782 -4.5748 1.2157 -6.0152

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