GENERAL INFO

Title: 000179363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
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: -500.929981031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1730 0.3390 -0.0067 1.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3035 -66.4416 -74.7169 -1.0481 0.1269 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -500.930006727 Eh
Zero-point correction 0.195982 Eh
Thermal correction to Energy 0.206087 Eh
Thermal correction to Enthalpy 0.207031 Eh
Thermal correction to Gibbs Free Energy 0.160701 Eh
Sum of electronic and zero-point Energies -500.734024 Eh
Sum of electronic and thermal Energies -500.723920 Eh
Sum of electronic and thermal Enthalpies -500.722975 Eh
Sum of electronic and thermal Free Energies -500.769306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1901 0.2733 0.0025 1.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3532 -66.5082 -74.7178 -0.6884 -0.0011 0.0014

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