GENERAL INFO

Title: 000052963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 1
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: -788.095902332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3129 -0.9954 -0.8110 1.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0448 -107.5806 -109.8214 -2.0598 -4.2951 -0.1893

JOB |

Energies

Energy Value Units
SCF Done: -788.095939485 Eh
Zero-point correction 0.315686 Eh
Thermal correction to Energy 0.332907 Eh
Thermal correction to Enthalpy 0.333852 Eh
Thermal correction to Gibbs Free Energy 0.270773 Eh
Sum of electronic and zero-point Energies -787.780254 Eh
Sum of electronic and thermal Energies -787.763032 Eh
Sum of electronic and thermal Enthalpies -787.762088 Eh
Sum of electronic and thermal Free Energies -787.825166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 0.6194 1.1489 1.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1959 -107.6828 -110.4867 0.3012 3.9145 0.6679

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