GENERAL INFO

Title: 000296662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
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: -767.512277120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5540 1.5462 3.3712 5.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3347 -105.8587 -98.8801 4.4774 -0.6180 -3.0220

JOB |

Energies

Energy Value Units
SCF Done: -767.512266940 Eh
Zero-point correction 0.252350 Eh
Thermal correction to Energy 0.267689 Eh
Thermal correction to Enthalpy 0.268634 Eh
Thermal correction to Gibbs Free Energy 0.208141 Eh
Sum of electronic and zero-point Energies -767.259917 Eh
Sum of electronic and thermal Energies -767.244578 Eh
Sum of electronic and thermal Enthalpies -767.243633 Eh
Sum of electronic and thermal Free Energies -767.304126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5695 2.9255 2.2566 5.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3004 -107.9613 -98.3014 2.2864 -1.6665 0.0327

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