GENERAL INFO

Title: 000220989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.508636659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5289 -1.3591 0.5818 1.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3653 -89.3477 -97.0041 3.7433 -0.1532 5.3628

JOB |

Energies

Energy Value Units
SCF Done: -729.508615555 Eh
Zero-point correction 0.246907 Eh
Thermal correction to Energy 0.262103 Eh
Thermal correction to Enthalpy 0.263047 Eh
Thermal correction to Gibbs Free Energy 0.202155 Eh
Sum of electronic and zero-point Energies -729.261708 Eh
Sum of electronic and thermal Energies -729.246512 Eh
Sum of electronic and thermal Enthalpies -729.245568 Eh
Sum of electronic and thermal Free Energies -729.306460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7929 -0.9758 -0.9403 1.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7435 -88.0685 -99.8363 -3.9904 -0.2855 -2.3346

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