GENERAL INFO

Title: 000297954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O
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: -977.201440167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4970 5.3448 -2.6158 6.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4360 -135.9406 -130.2625 -13.8972 -2.6958 4.2608

JOB |

Energies

Energy Value Units
SCF Done: -977.201287532 Eh
Zero-point correction 0.407041 Eh
Thermal correction to Energy 0.428305 Eh
Thermal correction to Enthalpy 0.429250 Eh
Thermal correction to Gibbs Free Energy 0.356311 Eh
Sum of electronic and zero-point Energies -976.794246 Eh
Sum of electronic and thermal Energies -976.772982 Eh
Sum of electronic and thermal Enthalpies -976.772038 Eh
Sum of electronic and thermal Free Energies -976.844977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7507 -5.8371 0.1397 6.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5975 -136.8594 -130.1007 9.8418 9.6084 -0.3436

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