GENERAL INFO

Title: 000090481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57359
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: -848.430223029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1261 3.1306 0.0544 3.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9242 -106.7364 -126.2384 -0.2438 2.6833 0.3417

JOB |

Energies

Energy Value Units
SCF Done: -848.430239815 Eh
Zero-point correction 0.352398 Eh
Thermal correction to Energy 0.372481 Eh
Thermal correction to Enthalpy 0.373425 Eh
Thermal correction to Gibbs Free Energy 0.298515 Eh
Sum of electronic and zero-point Energies -848.077842 Eh
Sum of electronic and thermal Energies -848.057759 Eh
Sum of electronic and thermal Enthalpies -848.056815 Eh
Sum of electronic and thermal Free Energies -848.131725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1316 -3.1091 0.3699 3.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8855 -107.0819 -126.0119 -0.0857 -2.6928 -2.2728

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