GENERAL INFO

Title: 000066542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39341
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: -574.864235425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6701 -0.8471 -0.0115 1.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6796 -77.1581 -81.1443 -0.2570 0.2054 0.0469

JOB |

Energies

Energy Value Units
SCF Done: -574.864188245 Eh
Zero-point correction 0.179556 Eh
Thermal correction to Energy 0.190766 Eh
Thermal correction to Enthalpy 0.191710 Eh
Thermal correction to Gibbs Free Energy 0.142707 Eh
Sum of electronic and zero-point Energies -574.684632 Eh
Sum of electronic and thermal Energies -574.673422 Eh
Sum of electronic and thermal Enthalpies -574.672478 Eh
Sum of electronic and thermal Free Energies -574.721481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7990 -0.7266 0.0063 1.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5237 -76.3590 -81.1448 -4.1955 0.0041 0.0057

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