GENERAL INFO

Title: 000151186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 2
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: -863.226327012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6967 -0.1513 0.6877 0.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1128 -111.6131 -117.6037 -1.3911 0.5827 -1.0176

JOB |

Energies

Energy Value Units
SCF Done: -863.226359003 Eh
Zero-point correction 0.320230 Eh
Thermal correction to Energy 0.338666 Eh
Thermal correction to Enthalpy 0.339611 Eh
Thermal correction to Gibbs Free Energy 0.273225 Eh
Sum of electronic and zero-point Energies -862.906129 Eh
Sum of electronic and thermal Energies -862.887693 Eh
Sum of electronic and thermal Enthalpies -862.886748 Eh
Sum of electronic and thermal Free Energies -862.953134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6791 -0.1769 0.6992 0.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8502 -111.7903 -117.5777 -0.9103 0.4630 -1.1107

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