GENERAL INFO

Title: 000235242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O
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: -1001.56912389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1674 -0.4555 3.0791 3.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8581 -135.9928 -147.8155 0.0263 8.2927 0.2967

JOB |

Energies

Energy Value Units
SCF Done: -1001.56912823 Eh
Zero-point correction 0.466123 Eh
Thermal correction to Energy 0.490692 Eh
Thermal correction to Enthalpy 0.491636 Eh
Thermal correction to Gibbs Free Energy 0.408968 Eh
Sum of electronic and zero-point Energies -1001.103005 Eh
Sum of electronic and thermal Energies -1001.078436 Eh
Sum of electronic and thermal Enthalpies -1001.077492 Eh
Sum of electronic and thermal Free Energies -1001.160161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3501 -0.6324 -2.9713 3.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1851 -136.2224 -146.5049 0.7824 9.0953 -1.1446

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