GENERAL INFO

Title: 000246700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151508
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: -768.729709926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2581 0.0000 4.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2988 -111.8521 -107.0582 -0.0002 -3.0052 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -768.729671831 Eh
Zero-point correction 0.276906 Eh
Thermal correction to Energy 0.292403 Eh
Thermal correction to Enthalpy 0.293347 Eh
Thermal correction to Gibbs Free Energy 0.234876 Eh
Sum of electronic and zero-point Energies -768.452766 Eh
Sum of electronic and thermal Energies -768.437269 Eh
Sum of electronic and thermal Enthalpies -768.436324 Eh
Sum of electronic and thermal Free Energies -768.494796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2583 0.0000 4.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7021 -110.4234 -106.6561 0.0000 -3.4036 0.0001

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