GENERAL INFO

Title: 000062342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -694.775042312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9760 -0.0772 -1.1496 1.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6025 -96.1599 -97.3434 3.1086 4.2541 0.2970

JOB |

Energies

Energy Value Units
SCF Done: -694.775055074 Eh
Zero-point correction 0.292519 Eh
Thermal correction to Energy 0.308586 Eh
Thermal correction to Enthalpy 0.309531 Eh
Thermal correction to Gibbs Free Energy 0.246155 Eh
Sum of electronic and zero-point Energies -694.482536 Eh
Sum of electronic and thermal Energies -694.466469 Eh
Sum of electronic and thermal Enthalpies -694.465524 Eh
Sum of electronic and thermal Free Energies -694.528900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0277 -0.1307 1.0980 1.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1725 -96.2790 -97.6988 -2.1982 -4.6562 0.2385

Report data Creative Commons License
This HTML file Creative Commons License