GENERAL INFO

Title: 000094427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 4
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: -731.165756994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 0.7140 -0.4947 0.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3560 -87.6023 -98.0928 -0.0150 6.2911 0.6914

JOB |

Energies

Energy Value Units
SCF Done: -731.165728547 Eh
Zero-point correction 0.295281 Eh
Thermal correction to Energy 0.313206 Eh
Thermal correction to Enthalpy 0.314150 Eh
Thermal correction to Gibbs Free Energy 0.246288 Eh
Sum of electronic and zero-point Energies -730.870448 Eh
Sum of electronic and thermal Energies -730.852522 Eh
Sum of electronic and thermal Enthalpies -730.851578 Eh
Sum of electronic and thermal Free Energies -730.919440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4388 0.3559 -0.7518 0.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9153 -99.2365 -88.4491 1.1975 -0.0055 1.7550

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