GENERAL INFO

Title: 000066450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39466
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: -883.367373345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0399 1.2172 -2.4377 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1597 -111.3586 -113.2100 1.2745 2.5954 5.2708

JOB |

Energies

Energy Value Units
SCF Done: -883.367366774 Eh
Zero-point correction 0.319196 Eh
Thermal correction to Energy 0.339958 Eh
Thermal correction to Enthalpy 0.340902 Eh
Thermal correction to Gibbs Free Energy 0.267712 Eh
Sum of electronic and zero-point Energies -883.048171 Eh
Sum of electronic and thermal Energies -883.027409 Eh
Sum of electronic and thermal Enthalpies -883.026464 Eh
Sum of electronic and thermal Free Energies -883.099654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2014 1.0352 2.5125 2.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2615 -110.3488 -114.2383 2.6178 2.9112 -4.4536

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