GENERAL INFO

Title: 000278966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175727
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: -710.784178132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1275 -1.2540 -0.8436 1.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4446 -94.6117 -100.4034 -1.5268 -5.8579 -5.7212

JOB |

Energies

Energy Value Units
SCF Done: -710.784190896 Eh
Zero-point correction 0.281519 Eh
Thermal correction to Energy 0.297416 Eh
Thermal correction to Enthalpy 0.298361 Eh
Thermal correction to Gibbs Free Energy 0.235651 Eh
Sum of electronic and zero-point Energies -710.502672 Eh
Sum of electronic and thermal Energies -710.486775 Eh
Sum of electronic and thermal Enthalpies -710.485830 Eh
Sum of electronic and thermal Free Energies -710.548540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1647 -1.1030 0.9916 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3120 -93.2547 -101.7184 0.5169 -6.1236 4.6307

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