GENERAL INFO

Title: 000110394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -961.885661986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9398 2.2597 -1.6818 2.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0724 -120.6805 -128.1405 13.9198 -13.2247 4.7102

JOB |

Energies

Energy Value Units
SCF Done: -961.885647497 Eh
Zero-point correction 0.375791 Eh
Thermal correction to Energy 0.398839 Eh
Thermal correction to Enthalpy 0.399783 Eh
Thermal correction to Gibbs Free Energy 0.319027 Eh
Sum of electronic and zero-point Energies -961.509857 Eh
Sum of electronic and thermal Energies -961.486809 Eh
Sum of electronic and thermal Enthalpies -961.485865 Eh
Sum of electronic and thermal Free Energies -961.566621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9847 -2.2115 -1.7197 2.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1292 -119.8150 -128.3553 14.2243 13.9986 -4.2846

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