GENERAL INFO

Title: 000262062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168717
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: -768.741229330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2661 -2.5557 1.3411 4.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7972 -107.6430 -110.3469 4.6647 -7.7272 1.3804

JOB |

Energies

Energy Value Units
SCF Done: -768.741235013 Eh
Zero-point correction 0.274460 Eh
Thermal correction to Energy 0.291095 Eh
Thermal correction to Enthalpy 0.292039 Eh
Thermal correction to Gibbs Free Energy 0.229071 Eh
Sum of electronic and zero-point Energies -768.466775 Eh
Sum of electronic and thermal Energies -768.450140 Eh
Sum of electronic and thermal Enthalpies -768.449196 Eh
Sum of electronic and thermal Free Energies -768.512164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2919 -2.8197 -0.4583 4.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6213 -110.3528 -108.2428 9.0990 -1.3170 1.4390

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