GENERAL INFO

Title: 000245267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O
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: -499.741547327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 -0.2419 -0.0147 0.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7783 -62.1133 -75.8812 -4.9466 -0.3078 0.4365

JOB |

Energies

Energy Value Units
SCF Done: -499.741548586 Eh
Zero-point correction 0.175663 Eh
Thermal correction to Energy 0.185651 Eh
Thermal correction to Enthalpy 0.186596 Eh
Thermal correction to Gibbs Free Energy 0.140530 Eh
Sum of electronic and zero-point Energies -499.565885 Eh
Sum of electronic and thermal Energies -499.555897 Eh
Sum of electronic and thermal Enthalpies -499.554953 Eh
Sum of electronic and thermal Free Energies -499.601018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8841 0.2593 -0.0010 0.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9136 -61.9375 -75.8960 -5.0464 0.0022 0.0008

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