GENERAL INFO

Title: 000227673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O3
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: -924.771691212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5508 -1.0014 2.5896 2.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8969 -124.4923 -127.5076 18.1948 -5.8822 5.6246

JOB |

Energies

Energy Value Units
SCF Done: -924.771683071 Eh
Zero-point correction 0.383445 Eh
Thermal correction to Energy 0.402459 Eh
Thermal correction to Enthalpy 0.403403 Eh
Thermal correction to Gibbs Free Energy 0.338409 Eh
Sum of electronic and zero-point Energies -924.388239 Eh
Sum of electronic and thermal Energies -924.369224 Eh
Sum of electronic and thermal Enthalpies -924.368280 Eh
Sum of electronic and thermal Free Energies -924.433274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5063 0.9602 -2.6141 2.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2611 -124.5499 -127.7574 -17.7656 5.5836 5.7566

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