GENERAL INFO

Title: 000292685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.860745711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4681 4.4466 1.8580 4.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9879 -114.8157 -105.3464 -4.1385 -5.6650 -4.4700

JOB |

Energies

Energy Value Units
SCF Done: -710.860804275 Eh
Zero-point correction 0.286152 Eh
Thermal correction to Energy 0.300105 Eh
Thermal correction to Enthalpy 0.301049 Eh
Thermal correction to Gibbs Free Energy 0.245487 Eh
Sum of electronic and zero-point Energies -710.574652 Eh
Sum of electronic and thermal Energies -710.560699 Eh
Sum of electronic and thermal Enthalpies -710.559755 Eh
Sum of electronic and thermal Free Energies -710.615318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7954 -4.7658 -0.3152 4.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5858 -115.0840 -104.1953 -8.8379 0.6645 -0.6269

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