GENERAL INFO

Title: 000227855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142849
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: -577.275757927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6971 -1.6771 0.3722 2.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0963 -76.0589 -79.9332 9.0575 -1.8423 -0.6352

JOB |

Energies

Energy Value Units
SCF Done: -577.275773076 Eh
Zero-point correction 0.222611 Eh
Thermal correction to Energy 0.236241 Eh
Thermal correction to Enthalpy 0.237185 Eh
Thermal correction to Gibbs Free Energy 0.181530 Eh
Sum of electronic and zero-point Energies -577.053162 Eh
Sum of electronic and thermal Energies -577.039532 Eh
Sum of electronic and thermal Enthalpies -577.038588 Eh
Sum of electronic and thermal Free Energies -577.094244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6886 -1.7261 0.0049 2.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0560 -76.2177 -80.0245 -9.2985 0.0171 0.0025

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