GENERAL INFO

Title: 000085795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -730.873993850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3194 1.7621 0.5927 1.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7418 -83.9147 -97.5608 2.3532 -0.8333 2.9357

JOB |

Energies

Energy Value Units
SCF Done: -730.873945068 Eh
Zero-point correction 0.282560 Eh
Thermal correction to Energy 0.299009 Eh
Thermal correction to Enthalpy 0.299953 Eh
Thermal correction to Gibbs Free Energy 0.234015 Eh
Sum of electronic and zero-point Energies -730.591385 Eh
Sum of electronic and thermal Energies -730.574937 Eh
Sum of electronic and thermal Enthalpies -730.573992 Eh
Sum of electronic and thermal Free Energies -730.639930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3811 -1.7961 0.4340 1.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2897 -83.7484 -98.0741 3.1176 0.8391 -1.7153

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