GENERAL INFO

Title: 000174867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1035.79874023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8738 -4.0811 -0.3544 5.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1916 -140.9116 -135.5142 -12.6531 10.4568 -4.7301

JOB |

Energies

Energy Value Units
SCF Done: -1035.79866499 Eh
Zero-point correction 0.358119 Eh
Thermal correction to Energy 0.380010 Eh
Thermal correction to Enthalpy 0.380954 Eh
Thermal correction to Gibbs Free Energy 0.307323 Eh
Sum of electronic and zero-point Energies -1035.440546 Eh
Sum of electronic and thermal Energies -1035.418655 Eh
Sum of electronic and thermal Enthalpies -1035.417711 Eh
Sum of electronic and thermal Free Energies -1035.491342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1120 -4.6895 0.3356 5.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2552 -145.6326 -135.9228 10.0211 10.7775 2.8346

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