GENERAL INFO

Title: 000222141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.914951947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1184 -3.3912 0.6756 3.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1493 -94.5455 -96.0146 -8.1625 6.0326 -5.4838

JOB |

Energies

Energy Value Units
SCF Done: -730.914966921 Eh
Zero-point correction 0.282025 Eh
Thermal correction to Energy 0.298502 Eh
Thermal correction to Enthalpy 0.299446 Eh
Thermal correction to Gibbs Free Energy 0.236795 Eh
Sum of electronic and zero-point Energies -730.632942 Eh
Sum of electronic and thermal Energies -730.616465 Eh
Sum of electronic and thermal Enthalpies -730.615521 Eh
Sum of electronic and thermal Free Energies -730.678172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4530 -3.4301 0.0187 3.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4697 -95.5309 -98.9555 8.5398 2.6840 3.3327

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