GENERAL INFO

Title: 000044411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 1
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: -578.128287185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4994 0.4029 -0.0673 0.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5429 -77.7941 -83.3172 -10.5470 5.6035 -4.6487

JOB |

Energies

Energy Value Units
SCF Done: -578.128264207 Eh
Zero-point correction 0.225573 Eh
Thermal correction to Energy 0.240416 Eh
Thermal correction to Enthalpy 0.241360 Eh
Thermal correction to Gibbs Free Energy 0.182058 Eh
Sum of electronic and zero-point Energies -577.902691 Eh
Sum of electronic and thermal Energies -577.887849 Eh
Sum of electronic and thermal Enthalpies -577.886904 Eh
Sum of electronic and thermal Free Energies -577.946207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4507 0.4600 -0.0342 0.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5836 -78.8017 -85.1921 -10.9835 3.3144 -2.2593

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