GENERAL INFO

Title: 000025315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17632
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: -789.288045280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9790 -1.0177 0.1569 1.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7340 -105.0965 -111.7788 -0.1649 -4.9398 -3.1889

JOB |

Energies

Energy Value Units
SCF Done: -789.287980917 Eh
Zero-point correction 0.336865 Eh
Thermal correction to Energy 0.354966 Eh
Thermal correction to Enthalpy 0.355910 Eh
Thermal correction to Gibbs Free Energy 0.289175 Eh
Sum of electronic and zero-point Energies -788.951116 Eh
Sum of electronic and thermal Energies -788.933015 Eh
Sum of electronic and thermal Enthalpies -788.932071 Eh
Sum of electronic and thermal Free Energies -788.998806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6186 1.2703 0.1460 1.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8584 -105.0340 -113.0044 1.0160 5.0679 1.0499

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