GENERAL INFO

Title: 000158122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 3
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: -924.725999675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -1.2712 -1.8270 2.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1749 -115.0317 -126.0933 9.9271 3.2862 5.5457

JOB |

Energies

Energy Value Units
SCF Done: -924.725941273 Eh
Zero-point correction 0.374872 Eh
Thermal correction to Energy 0.398075 Eh
Thermal correction to Enthalpy 0.399019 Eh
Thermal correction to Gibbs Free Energy 0.319015 Eh
Sum of electronic and zero-point Energies -924.351069 Eh
Sum of electronic and thermal Energies -924.327867 Eh
Sum of electronic and thermal Enthalpies -924.326922 Eh
Sum of electronic and thermal Free Energies -924.406926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5534 2.1231 -0.4502 2.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5696 -116.6252 -127.0817 8.6630 3.8059 4.3792

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