GENERAL INFO

Title: 000258460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.339983290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8000 0.2692 -0.4286 1.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9171 -92.7015 -89.9572 2.8648 2.6528 3.0531

JOB |

Energies

Energy Value Units
SCF Done: -654.339907363 Eh
Zero-point correction 0.244231 Eh
Thermal correction to Energy 0.257299 Eh
Thermal correction to Enthalpy 0.258244 Eh
Thermal correction to Gibbs Free Energy 0.203777 Eh
Sum of electronic and zero-point Energies -654.095676 Eh
Sum of electronic and thermal Energies -654.082608 Eh
Sum of electronic and thermal Enthalpies -654.081664 Eh
Sum of electronic and thermal Free Energies -654.136131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8081 -0.2928 -0.3779 1.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7661 -91.2390 -92.2850 3.3285 -1.6352 -2.8674

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