GENERAL INFO

Title: 000210958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126708
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: -997.980240204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5693 0.1512 -1.5650 3.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9354 -129.7665 -148.1591 -0.1019 1.2856 3.8456

JOB |

Energies

Energy Value Units
SCF Done: -997.980248953 Eh
Zero-point correction 0.401240 Eh
Thermal correction to Energy 0.422338 Eh
Thermal correction to Enthalpy 0.423282 Eh
Thermal correction to Gibbs Free Energy 0.350656 Eh
Sum of electronic and zero-point Energies -997.579009 Eh
Sum of electronic and thermal Energies -997.557911 Eh
Sum of electronic and thermal Enthalpies -997.556967 Eh
Sum of electronic and thermal Free Energies -997.629593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5665 0.1675 1.5678 3.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0189 -129.4125 -148.5616 -0.0749 1.0152 -2.8330

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