GENERAL INFO

Title: 000238779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145213
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: -768.751504615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 0.4589 0.0172 0.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7035 -90.3886 -108.4904 0.1057 1.6407 0.0553

JOB |

Energies

Energy Value Units
SCF Done: -768.751490826 Eh
Zero-point correction 0.274437 Eh
Thermal correction to Energy 0.289533 Eh
Thermal correction to Enthalpy 0.290477 Eh
Thermal correction to Gibbs Free Energy 0.234092 Eh
Sum of electronic and zero-point Energies -768.477054 Eh
Sum of electronic and thermal Energies -768.461958 Eh
Sum of electronic and thermal Enthalpies -768.461014 Eh
Sum of electronic and thermal Free Energies -768.517399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0129 -0.4589 -0.0173 0.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8100 -90.5169 -108.3855 -0.0459 -1.8424 0.0525

Report data Creative Commons License
This HTML file Creative Commons License