GENERAL INFO

Title: 000210867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126799
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: -999.202889213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4947 3.6707 -1.2312 4.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4274 -140.9508 -138.4068 10.3936 -0.4588 3.7774

JOB |

Energies

Energy Value Units
SCF Done: -999.202794058 Eh
Zero-point correction 0.422483 Eh
Thermal correction to Energy 0.445424 Eh
Thermal correction to Enthalpy 0.446368 Eh
Thermal correction to Gibbs Free Energy 0.365849 Eh
Sum of electronic and zero-point Energies -998.780311 Eh
Sum of electronic and thermal Energies -998.757371 Eh
Sum of electronic and thermal Enthalpies -998.756426 Eh
Sum of electronic and thermal Free Energies -998.836945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9931 3.3073 1.5218 4.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2392 -137.8997 -139.2487 -8.0385 -0.2681 -3.1083

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