GENERAL INFO

Title: 000285588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O
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: -999.182252070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7288 -0.7578 -1.8708 6.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4497 -139.0598 -142.3702 14.0127 11.4530 2.7149

JOB |

Energies

Energy Value Units
SCF Done: -999.182250859 Eh
Zero-point correction 0.417795 Eh
Thermal correction to Energy 0.442610 Eh
Thermal correction to Enthalpy 0.443555 Eh
Thermal correction to Gibbs Free Energy 0.361326 Eh
Sum of electronic and zero-point Energies -998.764456 Eh
Sum of electronic and thermal Energies -998.739640 Eh
Sum of electronic and thermal Enthalpies -998.738696 Eh
Sum of electronic and thermal Free Energies -998.820925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6096 1.4131 1.8550 6.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3362 -140.9575 -143.3264 -18.6331 -9.8307 0.9979

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