GENERAL INFO

Title: 000296650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189598
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: -500.904225201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1812 1.6788 0.2239 2.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9145 -65.8830 -74.4882 8.1191 -0.7122 1.0542

JOB |

Energies

Energy Value Units
SCF Done: -500.904168749 Eh
Zero-point correction 0.194955 Eh
Thermal correction to Energy 0.206036 Eh
Thermal correction to Enthalpy 0.206980 Eh
Thermal correction to Gibbs Free Energy 0.158093 Eh
Sum of electronic and zero-point Energies -500.709214 Eh
Sum of electronic and thermal Energies -500.698133 Eh
Sum of electronic and thermal Enthalpies -500.697188 Eh
Sum of electronic and thermal Free Energies -500.746076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1067 2.5287 0.0740 2.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6306 -71.1694 -74.6485 2.7980 -0.0309 0.7666

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