GENERAL INFO

Title: 000234065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O
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: -861.760797431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2570 -1.2415 -0.7029 2.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0311 -109.9678 -123.4046 -0.9449 1.2350 3.4061

JOB |

Energies

Energy Value Units
SCF Done: -861.760783307 Eh
Zero-point correction 0.364544 Eh
Thermal correction to Energy 0.384976 Eh
Thermal correction to Enthalpy 0.385921 Eh
Thermal correction to Gibbs Free Energy 0.311007 Eh
Sum of electronic and zero-point Energies -861.396240 Eh
Sum of electronic and thermal Energies -861.375807 Eh
Sum of electronic and thermal Enthalpies -861.374863 Eh
Sum of electronic and thermal Free Energies -861.449776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2159 1.4455 0.3624 2.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9177 -109.6994 -124.1317 -2.0122 -0.4646 -0.0723

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