GENERAL INFO

Title: 000151454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 2
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: -848.420332818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1434 -2.6246 0.7832 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2711 -112.3066 -122.2546 4.2579 6.9625 3.5566

JOB |

Energies

Energy Value Units
SCF Done: -848.420333852 Eh
Zero-point correction 0.356194 Eh
Thermal correction to Energy 0.373662 Eh
Thermal correction to Enthalpy 0.374606 Eh
Thermal correction to Gibbs Free Energy 0.312593 Eh
Sum of electronic and zero-point Energies -848.064140 Eh
Sum of electronic and thermal Energies -848.046672 Eh
Sum of electronic and thermal Enthalpies -848.045728 Eh
Sum of electronic and thermal Free Energies -848.107740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1449 2.6227 0.7894 2.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2523 -112.2258 -122.2686 4.5986 -6.8471 -3.5516

Report data Creative Commons License
This HTML file Creative Commons License