GENERAL INFO

Title: 000206066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2
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: -864.496758244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5858 -0.5903 0.7068 2.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9354 -118.0943 -116.2768 -3.0035 5.1685 6.5160

JOB |

Energies

Energy Value Units
SCF Done: -864.496711590 Eh
Zero-point correction 0.336517 Eh
Thermal correction to Energy 0.358087 Eh
Thermal correction to Enthalpy 0.359031 Eh
Thermal correction to Gibbs Free Energy 0.282308 Eh
Sum of electronic and zero-point Energies -864.160194 Eh
Sum of electronic and thermal Energies -864.138625 Eh
Sum of electronic and thermal Enthalpies -864.137680 Eh
Sum of electronic and thermal Free Energies -864.214404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 0.6894 0.5498 2.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9618 -120.3193 -113.7688 -3.9789 -4.4822 -5.5754

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