GENERAL INFO

Title: 000031079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 1
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: -655.542490404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4776 -1.5672 -0.2911 1.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8989 -85.8590 -100.6310 10.1612 2.3386 -0.6441

JOB |

Energies

Energy Value Units
SCF Done: -655.542484457 Eh
Zero-point correction 0.264367 Eh
Thermal correction to Energy 0.279275 Eh
Thermal correction to Enthalpy 0.280219 Eh
Thermal correction to Gibbs Free Energy 0.221591 Eh
Sum of electronic and zero-point Energies -655.278118 Eh
Sum of electronic and thermal Energies -655.263209 Eh
Sum of electronic and thermal Enthalpies -655.262265 Eh
Sum of electronic and thermal Free Energies -655.320893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4660 1.5756 0.2633 1.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8396 -86.0215 -100.6036 -10.3346 -2.1987 -0.9168

Report data Creative Commons License
This HTML file Creative Commons License