GENERAL INFO

Title: 000287529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O3
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: -927.137168802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1126 0.0497 2.0370 6.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0272 -113.9487 -127.4047 4.7694 -14.8424 -9.1600

JOB |

Energies

Energy Value Units
SCF Done: -927.137108021 Eh
Zero-point correction 0.421577 Eh
Thermal correction to Energy 0.445942 Eh
Thermal correction to Enthalpy 0.446886 Eh
Thermal correction to Gibbs Free Energy 0.362256 Eh
Sum of electronic and zero-point Energies -926.715531 Eh
Sum of electronic and thermal Energies -926.691166 Eh
Sum of electronic and thermal Enthalpies -926.690222 Eh
Sum of electronic and thermal Free Energies -926.774852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0538 0.5908 -2.1262 6.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4354 -110.6399 -131.8560 -10.2265 15.1162 -4.0372

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