GENERAL INFO

Title: 000157664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 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: -936.930257386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1525 -3.5656 -1.0422 3.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2199 -136.7948 -122.4065 9.2557 5.4613 4.3973

JOB |

Energies

Energy Value Units
SCF Done: -936.930209976 Eh
Zero-point correction 0.366691 Eh
Thermal correction to Energy 0.388088 Eh
Thermal correction to Enthalpy 0.389032 Eh
Thermal correction to Gibbs Free Energy 0.314755 Eh
Sum of electronic and zero-point Energies -936.563519 Eh
Sum of electronic and thermal Energies -936.542122 Eh
Sum of electronic and thermal Enthalpies -936.541178 Eh
Sum of electronic and thermal Free Energies -936.615455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8836 -3.7210 0.7073 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1158 -128.8678 -128.9427 11.3381 -0.0875 8.2512

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