GENERAL INFO

Title: 000218446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129508
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: -768.687681983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1451 -0.1195 0.5062 0.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4101 -91.9406 -110.9741 12.4530 0.3409 -2.7052

JOB |

Energies

Energy Value Units
SCF Done: -768.687667380 Eh
Zero-point correction 0.274401 Eh
Thermal correction to Energy 0.290646 Eh
Thermal correction to Enthalpy 0.291590 Eh
Thermal correction to Gibbs Free Energy 0.228817 Eh
Sum of electronic and zero-point Energies -768.413266 Eh
Sum of electronic and thermal Energies -768.397021 Eh
Sum of electronic and thermal Enthalpies -768.396077 Eh
Sum of electronic and thermal Free Energies -768.458850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1359 0.1692 -0.4942 0.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0709 -91.9641 -111.2686 -12.2495 -1.9182 -0.7055

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