GENERAL INFO

Title: 000232923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O
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: -1000.40383447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8340 -0.3648 0.1541 4.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8010 -144.2137 -138.4261 10.3062 4.8254 7.9915

JOB |

Energies

Energy Value Units
SCF Done: -1000.40375262 Eh
Zero-point correction 0.439868 Eh
Thermal correction to Energy 0.465764 Eh
Thermal correction to Enthalpy 0.466708 Eh
Thermal correction to Gibbs Free Energy 0.381813 Eh
Sum of electronic and zero-point Energies -999.963884 Eh
Sum of electronic and thermal Energies -999.937989 Eh
Sum of electronic and thermal Enthalpies -999.937045 Eh
Sum of electronic and thermal Free Energies -1000.021939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8353 0.1351 -0.3672 4.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1642 -133.0220 -149.6400 -10.2363 4.6600 1.2890

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