GENERAL INFO

Title: 000176827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -959.627432732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3435 2.1206 -3.6426 6.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6218 -132.1693 -122.4211 5.0222 13.3799 5.0156

JOB |

Energies

Energy Value Units
SCF Done: -959.627509269 Eh
Zero-point correction 0.348472 Eh
Thermal correction to Energy 0.368201 Eh
Thermal correction to Enthalpy 0.369145 Eh
Thermal correction to Gibbs Free Energy 0.303422 Eh
Sum of electronic and zero-point Energies -959.279038 Eh
Sum of electronic and thermal Energies -959.259309 Eh
Sum of electronic and thermal Enthalpies -959.258364 Eh
Sum of electronic and thermal Free Energies -959.324087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1464 -2.1660 3.8407 6.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3624 -131.1541 -123.3176 -6.8800 -12.3128 5.5242

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