GENERAL INFO

Title: 000119324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -958.436949461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7323 0.8111 0.6370 4.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4795 -118.7271 -119.5592 5.3024 -7.5229 6.2423

JOB |

Energies

Energy Value Units
SCF Done: -958.436951405 Eh
Zero-point correction 0.325883 Eh
Thermal correction to Energy 0.344942 Eh
Thermal correction to Enthalpy 0.345886 Eh
Thermal correction to Gibbs Free Energy 0.280715 Eh
Sum of electronic and zero-point Energies -958.111068 Eh
Sum of electronic and thermal Energies -958.092010 Eh
Sum of electronic and thermal Enthalpies -958.091065 Eh
Sum of electronic and thermal Free Energies -958.156236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7419 0.6084 0.7711 4.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9596 -119.7513 -118.1540 6.1118 -6.6330 5.9047

Report data Creative Commons License
This HTML file Creative Commons License