GENERAL INFO

Title: 000170875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -729.704868709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8625 0.6891 -0.0496 2.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0075 -88.4825 -98.1496 8.9816 -0.8060 0.3713

JOB |

Energies

Energy Value Units
SCF Done: -729.704832223 Eh
Zero-point correction 0.259764 Eh
Thermal correction to Energy 0.276625 Eh
Thermal correction to Enthalpy 0.277569 Eh
Thermal correction to Gibbs Free Energy 0.213187 Eh
Sum of electronic and zero-point Energies -729.445068 Eh
Sum of electronic and thermal Energies -729.428207 Eh
Sum of electronic and thermal Enthalpies -729.427263 Eh
Sum of electronic and thermal Free Energies -729.491645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7704 -0.9944 0.0715 2.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3345 -89.9507 -98.1314 -6.1712 0.0036 0.2296

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