GENERAL INFO

Title: 000176687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105510
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: -577.239009672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5077 -1.5698 1.5520 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8655 -74.4613 -76.0505 -0.6197 5.3196 -3.5498

JOB |

Energies

Energy Value Units
SCF Done: -577.239022833 Eh
Zero-point correction 0.225956 Eh
Thermal correction to Energy 0.237462 Eh
Thermal correction to Enthalpy 0.238407 Eh
Thermal correction to Gibbs Free Energy 0.188066 Eh
Sum of electronic and zero-point Energies -577.013067 Eh
Sum of electronic and thermal Energies -577.001560 Eh
Sum of electronic and thermal Enthalpies -577.000616 Eh
Sum of electronic and thermal Free Energies -577.050957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4875 -1.7539 -1.3476 2.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5971 -73.6173 -76.9392 1.0869 5.0083 3.2705

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