GENERAL INFO

Title: 000283196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180405
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: -864.484695181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4371 2.1363 -0.5923 2.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1018 -120.9937 -112.9193 20.9965 -7.0084 3.1674

JOB |

Energies

Energy Value Units
SCF Done: -864.484740547 Eh
Zero-point correction 0.345237 Eh
Thermal correction to Energy 0.363074 Eh
Thermal correction to Enthalpy 0.364018 Eh
Thermal correction to Gibbs Free Energy 0.299043 Eh
Sum of electronic and zero-point Energies -864.139504 Eh
Sum of electronic and thermal Energies -864.121667 Eh
Sum of electronic and thermal Enthalpies -864.120722 Eh
Sum of electronic and thermal Free Energies -864.185698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3922 -2.1024 0.7281 2.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3003 -118.1636 -115.3987 -19.0427 11.4101 5.1079

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