GENERAL INFO

Title: 000020908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14712
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: -499.724055956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9904 -0.4555 1.5165 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5680 -58.0225 -76.9490 4.0245 -4.6263 -3.4364

JOB |

Energies

Energy Value Units
SCF Done: -499.724114653 Eh
Zero-point correction 0.176455 Eh
Thermal correction to Energy 0.186189 Eh
Thermal correction to Enthalpy 0.187133 Eh
Thermal correction to Gibbs Free Energy 0.141380 Eh
Sum of electronic and zero-point Energies -499.547659 Eh
Sum of electronic and thermal Energies -499.537926 Eh
Sum of electronic and thermal Enthalpies -499.536981 Eh
Sum of electronic and thermal Free Energies -499.582734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0942 -0.2605 1.4909 1.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2839 -59.3851 -77.0921 3.4799 -4.3949 -2.9321

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