GENERAL INFO

Title: 000189063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117316
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: -574.787466993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1622 0.7102 0.1081 0.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5903 -57.7383 -80.7297 -4.6752 -0.5067 3.3801

JOB |

Energies

Energy Value Units
SCF Done: -574.787466410 Eh
Zero-point correction 0.174919 Eh
Thermal correction to Energy 0.188026 Eh
Thermal correction to Enthalpy 0.188970 Eh
Thermal correction to Gibbs Free Energy 0.134489 Eh
Sum of electronic and zero-point Energies -574.612547 Eh
Sum of electronic and thermal Energies -574.599441 Eh
Sum of electronic and thermal Enthalpies -574.598497 Eh
Sum of electronic and thermal Free Energies -574.652977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1459 0.7217 0.0069 0.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7789 -57.0421 -81.2201 -4.3761 0.0352 -0.0055

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