GENERAL INFO

Title: 000168114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1041.53037911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2856 -3.1429 -4.2400 5.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8742 -145.9851 -142.4865 3.2990 11.8254 0.2950

JOB |

Energies

Energy Value Units
SCF Done: -1041.53026223 Eh
Zero-point correction 0.451585 Eh
Thermal correction to Energy 0.478164 Eh
Thermal correction to Enthalpy 0.479109 Eh
Thermal correction to Gibbs Free Energy 0.389412 Eh
Sum of electronic and zero-point Energies -1041.078677 Eh
Sum of electronic and thermal Energies -1041.052098 Eh
Sum of electronic and thermal Enthalpies -1041.051154 Eh
Sum of electronic and thermal Free Energies -1041.140850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3379 0.7929 5.2145 5.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3654 -145.4883 -143.5924 2.3559 -14.1408 -1.4867

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