GENERAL INFO

Title: 000246055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151986
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: -966.676753088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1388 1.5025 3.8297 4.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6294 -114.5923 -143.0632 -0.4713 1.0991 -5.7001

JOB |

Energies

Energy Value Units
SCF Done: -966.676787847 Eh
Zero-point correction 0.463169 Eh
Thermal correction to Energy 0.490014 Eh
Thermal correction to Enthalpy 0.490958 Eh
Thermal correction to Gibbs Free Energy 0.401042 Eh
Sum of electronic and zero-point Energies -966.213619 Eh
Sum of electronic and thermal Energies -966.186774 Eh
Sum of electronic and thermal Enthalpies -966.185830 Eh
Sum of electronic and thermal Free Energies -966.275746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2691 1.4396 -3.8470 4.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7134 -114.5581 -143.3803 0.3480 1.3893 5.4746

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