GENERAL INFO

Title: 000065156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.187471215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9158 0.6108 -3.0658 3.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4860 -102.5645 -108.7320 -14.9176 16.8789 1.8715

JOB |

Energies

Energy Value Units
SCF Done: -808.187374275 Eh
Zero-point correction 0.319015 Eh
Thermal correction to Energy 0.335635 Eh
Thermal correction to Enthalpy 0.336580 Eh
Thermal correction to Gibbs Free Energy 0.276317 Eh
Sum of electronic and zero-point Energies -807.868359 Eh
Sum of electronic and thermal Energies -807.851739 Eh
Sum of electronic and thermal Enthalpies -807.850795 Eh
Sum of electronic and thermal Free Energies -807.911058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8950 0.6590 -3.0685 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9398 -103.3192 -108.7317 -15.6123 17.0746 2.2450

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