GENERAL INFO

Title: 000271976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171631
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: -728.441226330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5617 -0.2369 -3.3636 3.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2676 -89.0555 -91.9234 -1.8006 0.5620 3.2318

JOB |

Energies

Energy Value Units
SCF Done: -728.441228779 Eh
Zero-point correction 0.234996 Eh
Thermal correction to Energy 0.252151 Eh
Thermal correction to Enthalpy 0.253096 Eh
Thermal correction to Gibbs Free Energy 0.187486 Eh
Sum of electronic and zero-point Energies -728.206233 Eh
Sum of electronic and thermal Energies -728.189077 Eh
Sum of electronic and thermal Enthalpies -728.188133 Eh
Sum of electronic and thermal Free Energies -728.253742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4144 0.4185 3.4107 3.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1528 -89.3104 -92.4547 0.8530 -0.4599 3.0258

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