GENERAL INFO

Title: 000097213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -883.350835528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4664 9.7899 -1.4077 10.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1966 -134.5959 -108.4855 -2.0768 4.5590 0.7980

JOB |

Energies

Energy Value Units
SCF Done: -883.350820186 Eh
Zero-point correction 0.323194 Eh
Thermal correction to Energy 0.341082 Eh
Thermal correction to Enthalpy 0.342026 Eh
Thermal correction to Gibbs Free Energy 0.278582 Eh
Sum of electronic and zero-point Energies -883.027626 Eh
Sum of electronic and thermal Energies -883.009738 Eh
Sum of electronic and thermal Enthalpies -883.008794 Eh
Sum of electronic and thermal Free Energies -883.072238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0918 9.9277 -0.9847 10.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3463 -135.9167 -108.4113 -2.5293 4.4831 -0.3230

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