GENERAL INFO

Title: 000244344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.267482306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5654 -1.8139 0.8161 2.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9310 -76.0775 -81.1148 -7.4959 3.2911 2.0446

JOB |

Energies

Energy Value Units
SCF Done: -577.267494642 Eh
Zero-point correction 0.222776 Eh
Thermal correction to Energy 0.236241 Eh
Thermal correction to Enthalpy 0.237185 Eh
Thermal correction to Gibbs Free Energy 0.182323 Eh
Sum of electronic and zero-point Energies -577.044719 Eh
Sum of electronic and thermal Energies -577.031254 Eh
Sum of electronic and thermal Enthalpies -577.030310 Eh
Sum of electronic and thermal Free Energies -577.085171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4920 1.8834 -0.6976 2.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3676 -76.7749 -81.1042 7.2945 -1.3862 3.1936

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