GENERAL INFO

Title: 000278491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3
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: -728.499924610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0754 -1.8761 -0.4584 1.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3146 -102.5987 -90.6948 1.8803 2.5112 0.0228

JOB |

Energies

Energy Value Units
SCF Done: -728.499952387 Eh
Zero-point correction 0.236942 Eh
Thermal correction to Energy 0.252882 Eh
Thermal correction to Enthalpy 0.253826 Eh
Thermal correction to Gibbs Free Energy 0.190374 Eh
Sum of electronic and zero-point Energies -728.263011 Eh
Sum of electronic and thermal Energies -728.247070 Eh
Sum of electronic and thermal Enthalpies -728.246126 Eh
Sum of electronic and thermal Free Energies -728.309578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 -1.9136 0.2664 1.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1649 -100.8040 -90.9734 -3.4305 0.7400 -1.5037

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