GENERAL INFO

Title: 000243692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O4
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: -966.668513244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0797 0.0188 2.0398 2.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3485 -115.1387 -132.3248 1.0548 -0.6043 1.1373

JOB |

Energies

Energy Value Units
SCF Done: -966.668497476 Eh
Zero-point correction 0.463706 Eh
Thermal correction to Energy 0.490723 Eh
Thermal correction to Enthalpy 0.491667 Eh
Thermal correction to Gibbs Free Energy 0.401065 Eh
Sum of electronic and zero-point Energies -966.204792 Eh
Sum of electronic and thermal Energies -966.177775 Eh
Sum of electronic and thermal Enthalpies -966.176830 Eh
Sum of electronic and thermal Free Energies -966.267432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1199 -0.0015 2.0380 2.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3116 -115.1636 -132.3554 1.1057 1.0355 -1.2741

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