GENERAL INFO

Title: 000228991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141921
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: -577.234010579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4714 1.3036 -0.3433 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0364 -72.8018 -77.9879 14.7736 4.9207 3.3443

JOB |

Energies

Energy Value Units
SCF Done: -577.233976682 Eh
Zero-point correction 0.222033 Eh
Thermal correction to Energy 0.235523 Eh
Thermal correction to Enthalpy 0.236468 Eh
Thermal correction to Gibbs Free Energy 0.180748 Eh
Sum of electronic and zero-point Energies -577.011944 Eh
Sum of electronic and thermal Energies -576.998453 Eh
Sum of electronic and thermal Enthalpies -576.997509 Eh
Sum of electronic and thermal Free Energies -577.053229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6473 -0.6516 0.3733 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1821 -67.1751 -78.9748 -12.1149 -2.8606 2.4675

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