GENERAL INFO

Title: 000254807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157043
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: -574.872656107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5005 -0.3797 1.7699 2.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5964 -74.2882 -78.2755 5.7511 2.8225 8.4632

JOB |

Energies

Energy Value Units
SCF Done: -574.872663868 Eh
Zero-point correction 0.177871 Eh
Thermal correction to Energy 0.189212 Eh
Thermal correction to Enthalpy 0.190156 Eh
Thermal correction to Gibbs Free Energy 0.139866 Eh
Sum of electronic and zero-point Energies -574.694793 Eh
Sum of electronic and thermal Energies -574.683452 Eh
Sum of electronic and thermal Enthalpies -574.682508 Eh
Sum of electronic and thermal Free Energies -574.732797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4385 0.4026 -1.8155 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5031 -75.9503 -77.7705 -5.9191 -3.4344 7.9314

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