GENERAL INFO

Title: 000249275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153452
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: -768.747146100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7089 1.0370 0.4974 1.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3417 -98.4028 -106.4414 -2.2518 -5.0533 -2.3779

JOB |

Energies

Energy Value Units
SCF Done: -768.747090368 Eh
Zero-point correction 0.275220 Eh
Thermal correction to Energy 0.291582 Eh
Thermal correction to Enthalpy 0.292526 Eh
Thermal correction to Gibbs Free Energy 0.227529 Eh
Sum of electronic and zero-point Energies -768.471870 Eh
Sum of electronic and thermal Energies -768.455508 Eh
Sum of electronic and thermal Enthalpies -768.454564 Eh
Sum of electronic and thermal Free Energies -768.519562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7792 -0.9797 0.5078 1.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6503 -98.1324 -107.3298 -1.6663 4.1462 2.1786

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