GENERAL INFO

Title: 000260293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O2
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: -1075.52322416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7249 -1.4437 -0.4867 1.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6179 -155.7237 -141.6495 14.5204 -6.6678 -5.4276

JOB |

Energies

Energy Value Units
SCF Done: -1075.52324920 Eh
Zero-point correction 0.448290 Eh
Thermal correction to Energy 0.472384 Eh
Thermal correction to Enthalpy 0.473329 Eh
Thermal correction to Gibbs Free Energy 0.390456 Eh
Sum of electronic and zero-point Energies -1075.074959 Eh
Sum of electronic and thermal Energies -1075.050865 Eh
Sum of electronic and thermal Enthalpies -1075.049921 Eh
Sum of electronic and thermal Free Energies -1075.132793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8022 -1.4327 0.3868 1.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3057 -158.0454 -141.3728 -13.6744 -8.4343 3.0808

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