GENERAL INFO

Title: 000199258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -807.005583641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8253 -1.1271 0.2227 1.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9242 -107.6842 -114.4514 4.5740 1.4336 -14.4652

JOB |

Energies

Energy Value Units
SCF Done: -807.005572847 Eh
Zero-point correction 0.296289 Eh
Thermal correction to Energy 0.313462 Eh
Thermal correction to Enthalpy 0.314406 Eh
Thermal correction to Gibbs Free Energy 0.250744 Eh
Sum of electronic and zero-point Energies -806.709284 Eh
Sum of electronic and thermal Energies -806.692111 Eh
Sum of electronic and thermal Enthalpies -806.691167 Eh
Sum of electronic and thermal Free Energies -806.754829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8127 -1.1447 -0.1737 1.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5892 -106.5279 -115.2207 -4.8514 2.4318 14.0688

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