GENERAL INFO

Title: 000145444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -499.622969779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0008 -3.0317 3.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8224 -61.1353 -82.9565 0.0060 -0.0064 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -499.622969781 Eh
Zero-point correction 0.171716 Eh
Thermal correction to Energy 0.182215 Eh
Thermal correction to Enthalpy 0.183159 Eh
Thermal correction to Gibbs Free Energy 0.135927 Eh
Sum of electronic and zero-point Energies -499.451254 Eh
Sum of electronic and thermal Energies -499.440755 Eh
Sum of electronic and thermal Enthalpies -499.439811 Eh
Sum of electronic and thermal Free Energies -499.487042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0002 -3.0317 3.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8224 -61.1353 -82.8142 0.0042 0.0035 0.0018

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