GENERAL INFO

Title: 000143498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77896
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: -577.260637435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4250 1.1741 0.7822 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9239 -76.0020 -78.9457 1.4522 -0.6337 -5.6042

JOB |

Energies

Energy Value Units
SCF Done: -577.260626197 Eh
Zero-point correction 0.222323 Eh
Thermal correction to Energy 0.235710 Eh
Thermal correction to Enthalpy 0.236654 Eh
Thermal correction to Gibbs Free Energy 0.181793 Eh
Sum of electronic and zero-point Energies -577.038303 Eh
Sum of electronic and thermal Energies -577.024917 Eh
Sum of electronic and thermal Enthalpies -577.023972 Eh
Sum of electronic and thermal Free Energies -577.078834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 1.1674 0.8074 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3190 -75.7660 -79.2837 1.5621 -0.4348 -5.5488

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