GENERAL INFO

Title: 000225865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134308
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: -730.915014216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1700 3.2632 -0.1129 3.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2613 -99.5206 -97.8474 -3.0884 -5.3371 -0.5013

JOB |

Energies

Energy Value Units
SCF Done: -730.915001644 Eh
Zero-point correction 0.281915 Eh
Thermal correction to Energy 0.298678 Eh
Thermal correction to Enthalpy 0.299622 Eh
Thermal correction to Gibbs Free Energy 0.234858 Eh
Sum of electronic and zero-point Energies -730.633087 Eh
Sum of electronic and thermal Energies -730.616324 Eh
Sum of electronic and thermal Enthalpies -730.615380 Eh
Sum of electronic and thermal Free Energies -730.680144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2872 -3.1661 0.3337 3.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3213 -99.4390 -98.7664 -3.8129 4.5666 0.9246

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