GENERAL INFO

Title: 000249470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153307
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: -574.864841686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3264 0.6247 0.9034 1.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9157 -67.8387 -79.9744 -0.7971 3.8203 0.6753

JOB |

Energies

Energy Value Units
SCF Done: -574.864852112 Eh
Zero-point correction 0.180490 Eh
Thermal correction to Energy 0.190850 Eh
Thermal correction to Enthalpy 0.191794 Eh
Thermal correction to Gibbs Free Energy 0.143989 Eh
Sum of electronic and zero-point Energies -574.684362 Eh
Sum of electronic and thermal Energies -574.674002 Eh
Sum of electronic and thermal Enthalpies -574.673058 Eh
Sum of electronic and thermal Free Energies -574.720863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3272 0.5810 0.9309 1.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6114 -67.9273 -79.9802 -1.0090 3.6848 1.1288

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