GENERAL INFO

Title: 000181052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106377
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: -999.903667501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0814 1.3755 -1.2292 4.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0340 -126.3519 -129.9183 5.1569 -1.2231 1.1153

JOB |

Energies

Energy Value Units
SCF Done: -999.903540713 Eh
Zero-point correction 0.386923 Eh
Thermal correction to Energy 0.407495 Eh
Thermal correction to Enthalpy 0.408439 Eh
Thermal correction to Gibbs Free Energy 0.335358 Eh
Sum of electronic and zero-point Energies -999.516618 Eh
Sum of electronic and thermal Energies -999.496045 Eh
Sum of electronic and thermal Enthalpies -999.495101 Eh
Sum of electronic and thermal Free Energies -999.568183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3378 -0.7094 0.8570 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2270 -124.5619 -129.1540 -5.0568 0.3541 1.7260

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