GENERAL INFO

Title: 000273587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170460
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: -768.734695333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3615 -1.6031 0.2715 2.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6301 -94.8262 -105.0715 3.0682 -3.3840 3.8604

JOB |

Energies

Energy Value Units
SCF Done: -768.734700625 Eh
Zero-point correction 0.274713 Eh
Thermal correction to Energy 0.290426 Eh
Thermal correction to Enthalpy 0.291370 Eh
Thermal correction to Gibbs Free Energy 0.232227 Eh
Sum of electronic and zero-point Energies -768.459988 Eh
Sum of electronic and thermal Energies -768.444275 Eh
Sum of electronic and thermal Enthalpies -768.443331 Eh
Sum of electronic and thermal Free Energies -768.502473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5599 -1.0355 0.7728 2.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1176 -94.3812 -106.4741 2.2281 -3.9926 0.6071

Report data Creative Commons License
This HTML file Creative Commons License