GENERAL INFO

Title: 000144417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -789.319198986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3666 -0.3378 -1.2547 1.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7495 -107.0112 -113.8467 -1.1642 -2.2320 5.5791

JOB |

Energies

Energy Value Units
SCF Done: -789.319214755 Eh
Zero-point correction 0.336193 Eh
Thermal correction to Energy 0.355101 Eh
Thermal correction to Enthalpy 0.356045 Eh
Thermal correction to Gibbs Free Energy 0.288236 Eh
Sum of electronic and zero-point Energies -788.983021 Eh
Sum of electronic and thermal Energies -788.964114 Eh
Sum of electronic and thermal Enthalpies -788.963169 Eh
Sum of electronic and thermal Free Energies -789.030979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3720 0.4497 1.2174 1.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8647 -106.0169 -114.8570 1.4077 1.7116 5.0012

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