GENERAL INFO

Title: 000216359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O
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: -939.101036498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2368 2.8537 0.7862 3.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9567 -112.7831 -136.0101 -4.1305 -1.1619 3.6317

JOB |

Energies

Energy Value Units
SCF Done: -939.101023206 Eh
Zero-point correction 0.396232 Eh
Thermal correction to Energy 0.419246 Eh
Thermal correction to Enthalpy 0.420190 Eh
Thermal correction to Gibbs Free Energy 0.342367 Eh
Sum of electronic and zero-point Energies -938.704792 Eh
Sum of electronic and thermal Energies -938.681777 Eh
Sum of electronic and thermal Enthalpies -938.680833 Eh
Sum of electronic and thermal Free Energies -938.758656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6221 -3.0494 0.7794 3.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7289 -115.0159 -136.1040 5.9420 -0.9902 -3.2960

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