GENERAL INFO

Title: 000148853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79935
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: -808.244796744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5889 1.0555 -1.8748 2.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7558 -106.0307 -110.2002 -9.3135 -1.8574 -5.1844

JOB |

Energies

Energy Value Units
SCF Done: -808.244747718 Eh
Zero-point correction 0.317314 Eh
Thermal correction to Energy 0.334636 Eh
Thermal correction to Enthalpy 0.335581 Eh
Thermal correction to Gibbs Free Energy 0.270908 Eh
Sum of electronic and zero-point Energies -807.927433 Eh
Sum of electronic and thermal Energies -807.910111 Eh
Sum of electronic and thermal Enthalpies -807.909167 Eh
Sum of electronic and thermal Free Energies -807.973839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5968 -0.8833 1.9595 2.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6135 -107.1846 -109.2294 9.3179 0.9855 -5.3798

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