GENERAL INFO

Title: 000084556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54815
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: -577.273621931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4141 1.3918 -0.8182 1.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9071 -78.1083 -79.1616 -2.3726 2.3851 -0.9780

JOB |

Energies

Energy Value Units
SCF Done: -577.273599651 Eh
Zero-point correction 0.221673 Eh
Thermal correction to Energy 0.235563 Eh
Thermal correction to Enthalpy 0.236508 Eh
Thermal correction to Gibbs Free Energy 0.178459 Eh
Sum of electronic and zero-point Energies -577.051926 Eh
Sum of electronic and thermal Energies -577.038036 Eh
Sum of electronic and thermal Enthalpies -577.037092 Eh
Sum of electronic and thermal Free Energies -577.095141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 -1.6029 0.0420 1.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9142 -77.0673 -79.7749 -3.3757 -0.2579 -0.0578

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