GENERAL INFO

Title: 000032956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 1
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: -997.937407208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1476 -0.0149 0.3146 1.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6620 -129.3753 -142.7761 -2.8962 1.0415 -4.3841

JOB |

Energies

Energy Value Units
SCF Done: -997.937416716 Eh
Zero-point correction 0.397888 Eh
Thermal correction to Energy 0.420572 Eh
Thermal correction to Enthalpy 0.421517 Eh
Thermal correction to Gibbs Free Energy 0.343415 Eh
Sum of electronic and zero-point Energies -997.539528 Eh
Sum of electronic and thermal Energies -997.516844 Eh
Sum of electronic and thermal Enthalpies -997.515900 Eh
Sum of electronic and thermal Free Energies -997.594001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1177 0.2693 0.3058 1.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3954 -129.2789 -143.7506 -1.5591 -1.2189 2.1369

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