GENERAL INFO

Title: 000150970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99588
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: -999.835613212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7168 0.8593 3.1964 3.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7777 -123.8167 -132.6462 -16.2755 8.6052 -6.8391

JOB |

Energies

Energy Value Units
SCF Done: -999.835706685 Eh
Zero-point correction 0.385053 Eh
Thermal correction to Energy 0.405596 Eh
Thermal correction to Enthalpy 0.406540 Eh
Thermal correction to Gibbs Free Energy 0.337245 Eh
Sum of electronic and zero-point Energies -999.450654 Eh
Sum of electronic and thermal Energies -999.430111 Eh
Sum of electronic and thermal Enthalpies -999.429167 Eh
Sum of electronic and thermal Free Energies -999.498461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7392 1.1920 3.0753 3.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6491 -125.6857 -131.1524 -15.6398 10.4048 -7.5989

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