GENERAL INFO

Title: 000250469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156175
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: -574.870831805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9396 -3.6091 -0.2251 4.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4216 -71.7450 -78.2933 14.3376 0.5438 -0.5851

JOB |

Energies

Energy Value Units
SCF Done: -574.870831086 Eh
Zero-point correction 0.178245 Eh
Thermal correction to Energy 0.189729 Eh
Thermal correction to Enthalpy 0.190674 Eh
Thermal correction to Gibbs Free Energy 0.138809 Eh
Sum of electronic and zero-point Energies -574.692586 Eh
Sum of electronic and thermal Energies -574.681102 Eh
Sum of electronic and thermal Enthalpies -574.680157 Eh
Sum of electronic and thermal Free Energies -574.732023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9493 3.6082 0.0066 4.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5878 -71.6767 -78.2363 -14.3989 -0.0255 -0.0130

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