GENERAL INFO

Title: 000235661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O
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: -899.904894797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 -4.0721 0.6122 4.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3048 -117.0709 -129.3274 -3.7032 -0.8231 -7.8566

JOB |

Energies

Energy Value Units
SCF Done: -899.904886491 Eh
Zero-point correction 0.370817 Eh
Thermal correction to Energy 0.391259 Eh
Thermal correction to Enthalpy 0.392203 Eh
Thermal correction to Gibbs Free Energy 0.319834 Eh
Sum of electronic and zero-point Energies -899.534069 Eh
Sum of electronic and thermal Energies -899.513627 Eh
Sum of electronic and thermal Enthalpies -899.512683 Eh
Sum of electronic and thermal Free Energies -899.585053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 -4.0672 -0.6441 4.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2195 -113.8371 -132.8415 -1.8297 -1.6259 -3.2979

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