GENERAL INFO

Title: 000075730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -654.351479550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5170 -2.2262 -2.5218 3.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8264 -94.7833 -95.7602 -0.4463 6.0756 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -654.351487179 Eh
Zero-point correction 0.242158 Eh
Thermal correction to Energy 0.256468 Eh
Thermal correction to Enthalpy 0.257412 Eh
Thermal correction to Gibbs Free Energy 0.200508 Eh
Sum of electronic and zero-point Energies -654.109329 Eh
Sum of electronic and thermal Energies -654.095019 Eh
Sum of electronic and thermal Enthalpies -654.094075 Eh
Sum of electronic and thermal Free Energies -654.150979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3001 -3.4267 0.4265 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1552 -95.7870 -95.5613 3.3139 2.1326 -0.2087

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