GENERAL INFO

Title: 000293435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.561714679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7748 0.3608 -1.1815 1.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8993 -86.9601 -89.6815 -1.1132 4.7016 -0.9436

JOB |

Energies

Energy Value Units
SCF Done: -654.561706228 Eh
Zero-point correction 0.256141 Eh
Thermal correction to Energy 0.271587 Eh
Thermal correction to Enthalpy 0.272531 Eh
Thermal correction to Gibbs Free Energy 0.210626 Eh
Sum of electronic and zero-point Energies -654.305565 Eh
Sum of electronic and thermal Energies -654.290119 Eh
Sum of electronic and thermal Enthalpies -654.289175 Eh
Sum of electronic and thermal Free Energies -654.351080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7736 -1.2109 0.2481 1.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3140 -89.3412 -87.1874 -4.5839 0.4178 -1.0199

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