GENERAL INFO

Title: 000215670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3O
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: -1015.26153993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0988 -0.6474 -2.4206 3.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2957 -134.7611 -151.3219 8.4140 0.3300 3.7722

JOB |

Energies

Energy Value Units
SCF Done: -1015.26152938 Eh
Zero-point correction 0.413780 Eh
Thermal correction to Energy 0.435013 Eh
Thermal correction to Enthalpy 0.435958 Eh
Thermal correction to Gibbs Free Energy 0.363118 Eh
Sum of electronic and zero-point Energies -1014.847749 Eh
Sum of electronic and thermal Energies -1014.826516 Eh
Sum of electronic and thermal Enthalpies -1014.825572 Eh
Sum of electronic and thermal Free Energies -1014.898411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0652 -0.6489 -2.4628 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8211 -136.5436 -150.9443 8.2452 1.6193 4.5641

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