GENERAL INFO

Title: 000263402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O3
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: -925.954860681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3493 0.1948 -0.8592 1.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5605 -121.6506 -120.8661 2.6903 -10.4754 -3.7525

JOB |

Energies

Energy Value Units
SCF Done: -925.954902109 Eh
Zero-point correction 0.401433 Eh
Thermal correction to Energy 0.423136 Eh
Thermal correction to Enthalpy 0.424080 Eh
Thermal correction to Gibbs Free Energy 0.352406 Eh
Sum of electronic and zero-point Energies -925.553469 Eh
Sum of electronic and thermal Energies -925.531766 Eh
Sum of electronic and thermal Enthalpies -925.530822 Eh
Sum of electronic and thermal Free Energies -925.602497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3911 -0.2528 -0.7734 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8144 -121.0077 -122.6037 4.2456 10.4431 3.3232

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