GENERAL INFO

Title: 000157955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94817
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: -958.416699040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1007 -1.5755 1.6752 2.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0185 -116.8903 -120.3329 -9.2594 -2.2945 -4.6708

JOB |

Energies

Energy Value Units
SCF Done: -958.416694893 Eh
Zero-point correction 0.325404 Eh
Thermal correction to Energy 0.344749 Eh
Thermal correction to Enthalpy 0.345693 Eh
Thermal correction to Gibbs Free Energy 0.280077 Eh
Sum of electronic and zero-point Energies -958.091291 Eh
Sum of electronic and thermal Energies -958.071946 Eh
Sum of electronic and thermal Enthalpies -958.071002 Eh
Sum of electronic and thermal Free Energies -958.136618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 1.5255 -1.7236 2.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0433 -118.1953 -119.9733 9.9451 1.8278 -4.9606

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