GENERAL INFO

Title: 000264131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.713776060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5352 -2.7302 -2.3426 5.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7529 -94.0428 -88.7061 17.8263 -2.9608 -4.4467

JOB |

Energies

Energy Value Units
SCF Done: -729.713772846 Eh
Zero-point correction 0.261886 Eh
Thermal correction to Energy 0.277582 Eh
Thermal correction to Enthalpy 0.278526 Eh
Thermal correction to Gibbs Free Energy 0.217104 Eh
Sum of electronic and zero-point Energies -729.451887 Eh
Sum of electronic and thermal Energies -729.436191 Eh
Sum of electronic and thermal Enthalpies -729.435247 Eh
Sum of electronic and thermal Free Energies -729.496669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6385 1.4320 3.1532 5.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0342 -89.2177 -93.3364 -17.4566 -4.7553 -4.9796

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