GENERAL INFO

Title: 000265177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166810
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: -768.743897563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8406 -3.4806 2.0355 4.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4332 -100.6082 -106.8307 -15.8749 6.8306 1.2887

JOB |

Energies

Energy Value Units
SCF Done: -768.743863934 Eh
Zero-point correction 0.279350 Eh
Thermal correction to Energy 0.293391 Eh
Thermal correction to Enthalpy 0.294335 Eh
Thermal correction to Gibbs Free Energy 0.238122 Eh
Sum of electronic and zero-point Energies -768.464514 Eh
Sum of electronic and thermal Energies -768.450473 Eh
Sum of electronic and thermal Enthalpies -768.449529 Eh
Sum of electronic and thermal Free Energies -768.505742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7732 -3.6785 1.7236 4.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3303 -102.2758 -106.1920 -16.5353 5.4090 1.2221

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