GENERAL INFO

Title: 000006779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 4
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: -999.947368011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4989 -1.0019 2.8202 3.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3699 -116.5264 -138.4450 2.8648 -10.5535 -3.1757

JOB |

Energies

Energy Value Units
SCF Done: -999.947253703 Eh
Zero-point correction 0.384421 Eh
Thermal correction to Energy 0.405008 Eh
Thermal correction to Enthalpy 0.405952 Eh
Thermal correction to Gibbs Free Energy 0.333800 Eh
Sum of electronic and zero-point Energies -999.562832 Eh
Sum of electronic and thermal Energies -999.542246 Eh
Sum of electronic and thermal Enthalpies -999.541302 Eh
Sum of electronic and thermal Free Energies -999.613454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6805 -0.7372 -2.7345 3.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9467 -115.1334 -138.8678 -2.0623 -10.6707 4.2343

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