GENERAL INFO

Title: 000098133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62158
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: -883.287811486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3653 4.5875 1.4059 4.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9981 -113.9416 -113.1104 -0.7738 -3.2151 -5.8161

JOB |

Energies

Energy Value Units
SCF Done: -883.287801942 Eh
Zero-point correction 0.317515 Eh
Thermal correction to Energy 0.337577 Eh
Thermal correction to Enthalpy 0.338521 Eh
Thermal correction to Gibbs Free Energy 0.270594 Eh
Sum of electronic and zero-point Energies -882.970287 Eh
Sum of electronic and thermal Energies -882.950225 Eh
Sum of electronic and thermal Enthalpies -882.949281 Eh
Sum of electronic and thermal Free Energies -883.017208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 4.5119 1.6155 4.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3255 -113.3600 -113.5599 -0.3899 -3.3497 -6.1050

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