GENERAL INFO

Title: 000257992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O
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: -693.562161097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4913 1.1323 -0.6713 1.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3619 -92.8712 -104.1606 1.4281 -0.6887 1.7617

JOB |

Energies

Energy Value Units
SCF Done: -693.562162588 Eh
Zero-point correction 0.269598 Eh
Thermal correction to Energy 0.285383 Eh
Thermal correction to Enthalpy 0.286327 Eh
Thermal correction to Gibbs Free Energy 0.223521 Eh
Sum of electronic and zero-point Energies -693.292564 Eh
Sum of electronic and thermal Energies -693.276780 Eh
Sum of electronic and thermal Enthalpies -693.275836 Eh
Sum of electronic and thermal Free Energies -693.338642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5075 -1.1394 -0.6465 1.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3133 -92.8196 -103.9482 1.3912 0.9243 -1.7515

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