GENERAL INFO

Title: 000291377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O
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: -997.984019077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 6.3302 -0.1632 6.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0591 -135.0517 -153.0398 -0.0868 0.1477 -0.2125

JOB |

Energies

Energy Value Units
SCF Done: -997.984020790 Eh
Zero-point correction 0.396530 Eh
Thermal correction to Energy 0.421037 Eh
Thermal correction to Enthalpy 0.421981 Eh
Thermal correction to Gibbs Free Energy 0.339547 Eh
Sum of electronic and zero-point Energies -997.587491 Eh
Sum of electronic and thermal Energies -997.562984 Eh
Sum of electronic and thermal Enthalpies -997.562040 Eh
Sum of electronic and thermal Free Energies -997.644474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.3323 0.0063 6.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0590 -136.4493 -153.0391 -0.0003 0.0179 -0.0516

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