GENERAL INFO

Title: 000288877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183777
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: -768.753875325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0718 -1.3402 -0.3954 1.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0443 -101.9750 -106.9517 0.3674 0.5980 -7.2446

JOB |

Energies

Energy Value Units
SCF Done: -768.753892747 Eh
Zero-point correction 0.274525 Eh
Thermal correction to Energy 0.290855 Eh
Thermal correction to Enthalpy 0.291799 Eh
Thermal correction to Gibbs Free Energy 0.229752 Eh
Sum of electronic and zero-point Energies -768.479368 Eh
Sum of electronic and thermal Energies -768.463038 Eh
Sum of electronic and thermal Enthalpies -768.462093 Eh
Sum of electronic and thermal Free Energies -768.524141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0726 1.1480 0.7949 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4487 -98.2436 -110.6810 0.0951 -0.6632 -4.3929

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