GENERAL INFO

Title: 000246105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151911
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: -729.713487990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5113 0.6725 -1.8432 2.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6036 -95.7301 -110.4205 0.7897 -9.7208 1.3462

JOB |

Energies

Energy Value Units
SCF Done: -729.713453002 Eh
Zero-point correction 0.260511 Eh
Thermal correction to Energy 0.277101 Eh
Thermal correction to Enthalpy 0.278045 Eh
Thermal correction to Gibbs Free Energy 0.213594 Eh
Sum of electronic and zero-point Energies -729.452942 Eh
Sum of electronic and thermal Energies -729.436352 Eh
Sum of electronic and thermal Enthalpies -729.435408 Eh
Sum of electronic and thermal Free Energies -729.499859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5689 -1.9371 0.1895 2.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2851 -108.4758 -95.6822 11.5746 3.8037 -1.1465

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