GENERAL INFO

Title: 000024055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17881
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: -499.739545301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0687 -0.3189 0.0243 1.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1297 -60.1377 -75.8457 -3.5685 0.0798 -0.4754

JOB |

Energies

Energy Value Units
SCF Done: -499.739531945 Eh
Zero-point correction 0.175319 Eh
Thermal correction to Energy 0.185484 Eh
Thermal correction to Enthalpy 0.186428 Eh
Thermal correction to Gibbs Free Energy 0.139896 Eh
Sum of electronic and zero-point Energies -499.564213 Eh
Sum of electronic and thermal Energies -499.554048 Eh
Sum of electronic and thermal Enthalpies -499.553103 Eh
Sum of electronic and thermal Free Energies -499.599636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0602 -0.3463 -0.0190 1.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1284 -59.9721 -75.8603 3.4521 -0.0018 0.0792

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