GENERAL INFO

Title: 000151227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1037.98712855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9851 -0.1827 2.0936 2.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6995 -127.6604 -139.0019 -18.9775 -1.2225 4.0467

JOB |

Energies

Energy Value Units
SCF Done: -1037.98713010 Eh
Zero-point correction 0.392571 Eh
Thermal correction to Energy 0.413341 Eh
Thermal correction to Enthalpy 0.414285 Eh
Thermal correction to Gibbs Free Energy 0.344028 Eh
Sum of electronic and zero-point Energies -1037.594559 Eh
Sum of electronic and thermal Energies -1037.573789 Eh
Sum of electronic and thermal Enthalpies -1037.572845 Eh
Sum of electronic and thermal Free Energies -1037.643102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9953 0.1642 2.0854 2.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5537 -127.8942 -139.1025 -19.4215 1.1067 -4.0298

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