GENERAL INFO

Title: 000228130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.296886041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7733 -1.0481 2.8221 3.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6291 -100.3524 -114.0148 1.5278 5.7913 -6.0793

JOB |

Energies

Energy Value Units
SCF Done: -789.296819212 Eh
Zero-point correction 0.337844 Eh
Thermal correction to Energy 0.355894 Eh
Thermal correction to Enthalpy 0.356838 Eh
Thermal correction to Gibbs Free Energy 0.288977 Eh
Sum of electronic and zero-point Energies -788.958976 Eh
Sum of electronic and thermal Energies -788.940926 Eh
Sum of electronic and thermal Enthalpies -788.939981 Eh
Sum of electronic and thermal Free Energies -789.007842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9361 1.1260 -2.6810 3.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8866 -99.9885 -114.4156 -1.9826 -5.6285 -5.0884

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