GENERAL INFO

Title: 000265895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.730908717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3506 6.4596 -0.0007 6.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2635 -116.4756 -107.1887 -7.5514 0.0031 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -768.730922987 Eh
Zero-point correction 0.277314 Eh
Thermal correction to Energy 0.291527 Eh
Thermal correction to Enthalpy 0.292471 Eh
Thermal correction to Gibbs Free Energy 0.236011 Eh
Sum of electronic and zero-point Energies -768.453609 Eh
Sum of electronic and thermal Energies -768.439396 Eh
Sum of electronic and thermal Enthalpies -768.438452 Eh
Sum of electronic and thermal Free Energies -768.494912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2631 -6.4638 -0.0007 6.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3869 -116.3932 -107.1887 -8.9537 -0.0033 -0.0011

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