GENERAL INFO

Title: 000025421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 3
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: -924.690060316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5283 -0.3501 -1.7956 1.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0255 -118.8193 -126.8889 2.3853 -1.8645 -2.0718

JOB |

Energies

Energy Value Units
SCF Done: -924.690048163 Eh
Zero-point correction 0.372855 Eh
Thermal correction to Energy 0.395739 Eh
Thermal correction to Enthalpy 0.396683 Eh
Thermal correction to Gibbs Free Energy 0.317833 Eh
Sum of electronic and zero-point Energies -924.317193 Eh
Sum of electronic and thermal Energies -924.294310 Eh
Sum of electronic and thermal Enthalpies -924.293365 Eh
Sum of electronic and thermal Free Energies -924.372215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5103 0.1111 -1.8312 1.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6986 -118.6380 -127.4184 2.0671 1.8890 0.9666

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