GENERAL INFO

Title: 000156221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 2
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: -654.552849666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6241 0.4909 -0.7977 1.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9409 -85.7441 -94.1716 -4.2083 -3.2926 0.1141

JOB |

Energies

Energy Value Units
SCF Done: -654.552838032 Eh
Zero-point correction 0.255214 Eh
Thermal correction to Energy 0.269314 Eh
Thermal correction to Enthalpy 0.270259 Eh
Thermal correction to Gibbs Free Energy 0.214946 Eh
Sum of electronic and zero-point Energies -654.297624 Eh
Sum of electronic and thermal Energies -654.283524 Eh
Sum of electronic and thermal Enthalpies -654.282579 Eh
Sum of electronic and thermal Free Energies -654.337892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6528 0.2366 0.8855 1.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0551 -86.1864 -93.7327 5.3413 -1.2129 2.2006

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