GENERAL INFO

Title: 000287436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O
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: -500.899579939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5092 -1.4464 -1.3626 2.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4923 -67.2414 -75.5148 4.1357 5.8084 -0.1532

JOB |

Energies

Energy Value Units
SCF Done: -500.899580301 Eh
Zero-point correction 0.197982 Eh
Thermal correction to Energy 0.208537 Eh
Thermal correction to Enthalpy 0.209482 Eh
Thermal correction to Gibbs Free Energy 0.161219 Eh
Sum of electronic and zero-point Energies -500.701598 Eh
Sum of electronic and thermal Energies -500.691043 Eh
Sum of electronic and thermal Enthalpies -500.690099 Eh
Sum of electronic and thermal Free Energies -500.738361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4923 1.6522 1.1116 2.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6553 -67.1163 -75.6931 -5.0015 -4.3811 -1.4521

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