GENERAL INFO

Title: 000254451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O4
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: -961.881990939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4627 1.3000 -1.9549 2.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5539 -117.0724 -128.1390 0.0633 4.9067 2.1386

JOB |

Energies

Energy Value Units
SCF Done: -961.882001510 Eh
Zero-point correction 0.376064 Eh
Thermal correction to Energy 0.399280 Eh
Thermal correction to Enthalpy 0.400224 Eh
Thermal correction to Gibbs Free Energy 0.321705 Eh
Sum of electronic and zero-point Energies -961.505938 Eh
Sum of electronic and thermal Energies -961.482722 Eh
Sum of electronic and thermal Enthalpies -961.481777 Eh
Sum of electronic and thermal Free Energies -961.560297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0819 -1.1111 2.2908 2.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1318 -117.9225 -127.9090 -0.6339 -3.7698 -3.1089

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