GENERAL INFO

Title: 000140732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 2
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: -574.868029021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5505 -4.5267 0.0026 6.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1830 -78.2619 -75.6259 7.7474 -0.0103 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -574.868054790 Eh
Zero-point correction 0.178330 Eh
Thermal correction to Energy 0.189796 Eh
Thermal correction to Enthalpy 0.190740 Eh
Thermal correction to Gibbs Free Energy 0.141140 Eh
Sum of electronic and zero-point Energies -574.689725 Eh
Sum of electronic and thermal Energies -574.678259 Eh
Sum of electronic and thermal Enthalpies -574.677315 Eh
Sum of electronic and thermal Free Energies -574.726915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1623 -4.8860 0.0026 6.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3359 -80.0445 -75.6267 7.4340 -0.0094 0.0049

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