GENERAL INFO

Title: 000237237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O4
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: -963.020984101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4512 2.4767 -1.6312 3.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1615 -114.5664 -132.6136 -6.0078 -17.4676 -7.8487

JOB |

Energies

Energy Value Units
SCF Done: -963.020998140 Eh
Zero-point correction 0.398907 Eh
Thermal correction to Energy 0.422049 Eh
Thermal correction to Enthalpy 0.422993 Eh
Thermal correction to Gibbs Free Energy 0.342191 Eh
Sum of electronic and zero-point Energies -962.622091 Eh
Sum of electronic and thermal Energies -962.598949 Eh
Sum of electronic and thermal Enthalpies -962.598005 Eh
Sum of electronic and thermal Free Energies -962.678807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4256 -2.5933 1.4643 3.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0518 -113.7227 -133.3609 5.4126 17.6138 -6.4238

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