GENERAL INFO

Title: 000092875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59682
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: -577.241581318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0817 1.6063 0.0666 2.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4601 -70.1085 -80.1643 3.7790 4.3200 1.1491

JOB |

Energies

Energy Value Units
SCF Done: -577.241635955 Eh
Zero-point correction 0.225855 Eh
Thermal correction to Energy 0.237240 Eh
Thermal correction to Enthalpy 0.238184 Eh
Thermal correction to Gibbs Free Energy 0.188825 Eh
Sum of electronic and zero-point Energies -577.015781 Eh
Sum of electronic and thermal Energies -577.004396 Eh
Sum of electronic and thermal Enthalpies -577.003452 Eh
Sum of electronic and thermal Free Energies -577.052811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0792 1.3732 0.8435 2.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8914 -73.3455 -77.0625 1.1434 5.5518 4.8263

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