GENERAL INFO

Title: 000251150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155253
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: -574.877036767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1338 4.1446 -0.1905 4.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8294 -84.9220 -78.3188 -3.1817 1.8828 0.3345

JOB |

Energies

Energy Value Units
SCF Done: -574.877068453 Eh
Zero-point correction 0.179942 Eh
Thermal correction to Energy 0.190916 Eh
Thermal correction to Enthalpy 0.191861 Eh
Thermal correction to Gibbs Free Energy 0.142622 Eh
Sum of electronic and zero-point Energies -574.697126 Eh
Sum of electronic and thermal Energies -574.686152 Eh
Sum of electronic and thermal Enthalpies -574.685208 Eh
Sum of electronic and thermal Free Energies -574.734447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4146 -4.0525 -0.2751 4.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7347 -84.1546 -78.3485 5.6493 -1.2932 -0.4617

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