GENERAL INFO

Title: 000012595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10778
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: -848.423798886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1150 2.5934 1.7216 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8390 -114.6883 -118.9106 5.1757 -2.5697 1.4897

JOB |

Energies

Energy Value Units
SCF Done: -848.423753551 Eh
Zero-point correction 0.355516 Eh
Thermal correction to Energy 0.373381 Eh
Thermal correction to Enthalpy 0.374325 Eh
Thermal correction to Gibbs Free Energy 0.310937 Eh
Sum of electronic and zero-point Energies -848.068237 Eh
Sum of electronic and thermal Energies -848.050373 Eh
Sum of electronic and thermal Enthalpies -848.049428 Eh
Sum of electronic and thermal Free Energies -848.112817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0891 2.7481 1.4640 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6992 -114.5091 -119.2490 5.3185 -2.8906 1.0872

Report data Creative Commons License
This HTML file Creative Commons License