GENERAL INFO

Title: 000277253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174082
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: -939.147030444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9302 -2.8060 1.4911 5.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8592 -142.0451 -119.9613 9.5418 -4.1509 -2.2155

JOB |

Energies

Energy Value Units
SCF Done: -939.147014027 Eh
Zero-point correction 0.400134 Eh
Thermal correction to Energy 0.421603 Eh
Thermal correction to Enthalpy 0.422547 Eh
Thermal correction to Gibbs Free Energy 0.348788 Eh
Sum of electronic and zero-point Energies -938.746881 Eh
Sum of electronic and thermal Energies -938.725411 Eh
Sum of electronic and thermal Enthalpies -938.724467 Eh
Sum of electronic and thermal Free Energies -938.798226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0614 -3.8444 -1.1811 5.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7131 -124.6298 -131.2323 10.1661 7.3168 -7.8308

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