GENERAL INFO

Title: 000210860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1074.33572672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0954 -4.6216 2.1201 5.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5335 -142.1336 -142.6763 6.2473 -13.0830 10.1944

JOB |

Energies

Energy Value Units
SCF Done: -1074.33565541 Eh
Zero-point correction 0.426136 Eh
Thermal correction to Energy 0.450177 Eh
Thermal correction to Enthalpy 0.451121 Eh
Thermal correction to Gibbs Free Energy 0.370463 Eh
Sum of electronic and zero-point Energies -1073.909519 Eh
Sum of electronic and thermal Energies -1073.885479 Eh
Sum of electronic and thermal Enthalpies -1073.884534 Eh
Sum of electronic and thermal Free Energies -1073.965193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2321 -4.0394 2.3972 5.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2713 -138.9567 -141.9880 0.9843 -13.4392 6.8694

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