GENERAL INFO

Title: 000223158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O2
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: -574.862175344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0686 3.3366 3.8001 5.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0823 -76.2805 -80.2648 8.8700 6.9737 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -574.862141106 Eh
Zero-point correction 0.180654 Eh
Thermal correction to Energy 0.191336 Eh
Thermal correction to Enthalpy 0.192280 Eh
Thermal correction to Gibbs Free Energy 0.143373 Eh
Sum of electronic and zero-point Energies -574.681487 Eh
Sum of electronic and thermal Energies -574.670805 Eh
Sum of electronic and thermal Enthalpies -574.669861 Eh
Sum of electronic and thermal Free Energies -574.718768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4322 -5.0310 0.2822 5.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1135 -75.1284 -78.2828 11.9649 -0.1331 0.2494

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