GENERAL INFO

Title: 000036564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 5
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: -1036.98013969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3715 -1.3862 -1.1573 2.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5584 -128.0540 -128.3980 11.3970 -16.3657 5.1019

JOB |

Energies

Energy Value Units
SCF Done: -1036.98014973 Eh
Zero-point correction 0.379428 Eh
Thermal correction to Energy 0.402507 Eh
Thermal correction to Enthalpy 0.403451 Eh
Thermal correction to Gibbs Free Energy 0.325190 Eh
Sum of electronic and zero-point Energies -1036.600722 Eh
Sum of electronic and thermal Energies -1036.577642 Eh
Sum of electronic and thermal Enthalpies -1036.576698 Eh
Sum of electronic and thermal Free Energies -1036.654960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3842 -1.4152 -1.0938 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0814 -127.6043 -128.9343 10.6320 -16.8908 4.9764

Report data Creative Commons License
This HTML file Creative Commons License