GENERAL INFO

Title: 000031226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20326
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: -577.272081849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2274 -0.2181 1.4491 1.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3177 -71.1901 -80.8256 -1.1727 8.2149 1.5328

JOB |

Energies

Energy Value Units
SCF Done: -577.272033604 Eh
Zero-point correction 0.222983 Eh
Thermal correction to Energy 0.235702 Eh
Thermal correction to Enthalpy 0.236647 Eh
Thermal correction to Gibbs Free Energy 0.179394 Eh
Sum of electronic and zero-point Energies -577.049051 Eh
Sum of electronic and thermal Energies -577.036331 Eh
Sum of electronic and thermal Enthalpies -577.035387 Eh
Sum of electronic and thermal Free Energies -577.092640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2183 0.7704 1.2554 1.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7758 -73.7081 -78.4384 4.2531 6.8279 -4.5421

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