GENERAL INFO

Title: 000186441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110414
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: -958.519437997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0552 3.1884 -0.9738 5.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6644 -115.1717 -120.2994 13.3897 3.6816 5.5383

JOB |

Energies

Energy Value Units
SCF Done: -958.519398593 Eh
Zero-point correction 0.325232 Eh
Thermal correction to Energy 0.346428 Eh
Thermal correction to Enthalpy 0.347372 Eh
Thermal correction to Gibbs Free Energy 0.272298 Eh
Sum of electronic and zero-point Energies -958.194166 Eh
Sum of electronic and thermal Energies -958.172971 Eh
Sum of electronic and thermal Enthalpies -958.172027 Eh
Sum of electronic and thermal Free Energies -958.247101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3845 -3.8948 -0.9700 5.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8971 -118.8757 -120.9278 11.1235 -3.9822 -4.7140

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