GENERAL INFO

Title: 000010298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3
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: -823.515599477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5044 -4.3424 2.3744 5.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3664 -119.9974 -120.2179 1.7357 -7.0134 -1.5238

JOB |

Energies

Energy Value Units
SCF Done: -823.515631438 Eh
Zero-point correction 0.342577 Eh
Thermal correction to Energy 0.362696 Eh
Thermal correction to Enthalpy 0.363641 Eh
Thermal correction to Gibbs Free Energy 0.292885 Eh
Sum of electronic and zero-point Energies -823.173055 Eh
Sum of electronic and thermal Energies -823.152935 Eh
Sum of electronic and thermal Enthalpies -823.151991 Eh
Sum of electronic and thermal Free Energies -823.222746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4030 -4.9772 0.0985 5.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8678 -119.6319 -121.8399 -4.0360 -2.6949 0.9343

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