GENERAL INFO

Title: 000066434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39434
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: -848.410068031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3305 1.5481 1.3439 2.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0582 -108.2747 -123.4784 11.9658 -6.1054 1.9031

JOB |

Energies

Energy Value Units
SCF Done: -848.410101904 Eh
Zero-point correction 0.355672 Eh
Thermal correction to Energy 0.373372 Eh
Thermal correction to Enthalpy 0.374316 Eh
Thermal correction to Gibbs Free Energy 0.311321 Eh
Sum of electronic and zero-point Energies -848.054430 Eh
Sum of electronic and thermal Energies -848.036730 Eh
Sum of electronic and thermal Enthalpies -848.035785 Eh
Sum of electronic and thermal Free Energies -848.098781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3094 1.5908 1.2982 2.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7413 -108.2771 -123.8363 11.8885 -6.4553 1.5750

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