GENERAL INFO

Title: 000235723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137102
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: -574.880437547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4496 5.8455 0.0022 5.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6422 -83.1945 -78.1398 -0.1240 -0.0007 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -574.880442995 Eh
Zero-point correction 0.178472 Eh
Thermal correction to Energy 0.189983 Eh
Thermal correction to Enthalpy 0.190927 Eh
Thermal correction to Gibbs Free Energy 0.141118 Eh
Sum of electronic and zero-point Energies -574.701971 Eh
Sum of electronic and thermal Energies -574.690460 Eh
Sum of electronic and thermal Enthalpies -574.689516 Eh
Sum of electronic and thermal Free Energies -574.739325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6387 -5.8279 0.0022 5.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7952 -83.4765 -78.1404 1.2521 0.0002 0.0067

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