GENERAL INFO

Title: 000079601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.244078265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8413 0.7213 1.9377 2.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6811 -74.1208 -79.4266 3.8578 2.5893 -0.6939

JOB |

Energies

Energy Value Units
SCF Done: -577.244050432 Eh
Zero-point correction 0.226394 Eh
Thermal correction to Energy 0.237781 Eh
Thermal correction to Enthalpy 0.238725 Eh
Thermal correction to Gibbs Free Energy 0.187343 Eh
Sum of electronic and zero-point Energies -577.017656 Eh
Sum of electronic and thermal Energies -577.006270 Eh
Sum of electronic and thermal Enthalpies -577.005326 Eh
Sum of electronic and thermal Free Energies -577.056708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8463 0.7778 -1.9109 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0703 -74.4172 -79.3836 -3.6339 2.1381 1.0222

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