GENERAL INFO

Title: 000027019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 2
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: -897.659754189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6575 -2.6211 -0.9968 4.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9146 -110.0688 -124.4153 -12.7566 -5.5919 -4.6355

JOB |

Energies

Energy Value Units
SCF Done: -897.659742322 Eh
Zero-point correction 0.339000 Eh
Thermal correction to Energy 0.359883 Eh
Thermal correction to Enthalpy 0.360827 Eh
Thermal correction to Gibbs Free Energy 0.286143 Eh
Sum of electronic and zero-point Energies -897.320742 Eh
Sum of electronic and thermal Energies -897.299859 Eh
Sum of electronic and thermal Enthalpies -897.298915 Eh
Sum of electronic and thermal Free Energies -897.373599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7056 -2.4978 -1.1273 4.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2261 -110.3695 -124.5203 -12.0002 -6.0152 -3.9798

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