GENERAL INFO

Title: 000141711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 1
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: -653.129351191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7379 2.2079 0.0989 5.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2132 -81.4967 -100.5008 14.6437 0.5266 0.2821

JOB |

Energies

Energy Value Units
SCF Done: -653.129351509 Eh
Zero-point correction 0.220094 Eh
Thermal correction to Energy 0.233518 Eh
Thermal correction to Enthalpy 0.234462 Eh
Thermal correction to Gibbs Free Energy 0.178159 Eh
Sum of electronic and zero-point Energies -652.909257 Eh
Sum of electronic and thermal Energies -652.895834 Eh
Sum of electronic and thermal Enthalpies -652.894889 Eh
Sum of electronic and thermal Free Energies -652.951193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7529 2.1777 0.0018 5.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0576 -81.2675 -100.5006 -14.3574 -0.0049 -0.0030

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