GENERAL INFO

Title: 000041912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27115
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: -848.472451959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3653 0.5340 -1.2715 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1150 -113.0313 -120.0273 -3.6992 8.3071 6.1762

JOB |

Energies

Energy Value Units
SCF Done: -848.472380091 Eh
Zero-point correction 0.357650 Eh
Thermal correction to Energy 0.373911 Eh
Thermal correction to Enthalpy 0.374855 Eh
Thermal correction to Gibbs Free Energy 0.314056 Eh
Sum of electronic and zero-point Energies -848.114730 Eh
Sum of electronic and thermal Energies -848.098469 Eh
Sum of electronic and thermal Enthalpies -848.097525 Eh
Sum of electronic and thermal Free Energies -848.158325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3593 -0.4749 1.3006 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9012 -112.4755 -120.6607 3.2418 -8.4121 5.8294

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