GENERAL INFO

Title: 000103006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 2
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: -574.877161481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1659 1.1136 1.2455 1.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2749 -68.4822 -78.3921 -3.9105 -5.4371 -3.7462

JOB |

Energies

Energy Value Units
SCF Done: -574.877152685 Eh
Zero-point correction 0.180528 Eh
Thermal correction to Energy 0.191082 Eh
Thermal correction to Enthalpy 0.192026 Eh
Thermal correction to Gibbs Free Energy 0.143116 Eh
Sum of electronic and zero-point Energies -574.696625 Eh
Sum of electronic and thermal Energies -574.686071 Eh
Sum of electronic and thermal Enthalpies -574.685127 Eh
Sum of electronic and thermal Free Energies -574.734037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1808 -1.0382 1.3071 1.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3617 -68.1276 -78.6556 -3.5060 5.6127 3.1215

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