GENERAL INFO

Title: 000178115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104796
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: -897.645093914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2383 -5.9752 -0.2777 7.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7812 -128.4634 -119.3744 -15.5194 0.5499 -1.2349

JOB |

Energies

Energy Value Units
SCF Done: -897.645062272 Eh
Zero-point correction 0.343277 Eh
Thermal correction to Energy 0.361423 Eh
Thermal correction to Enthalpy 0.362367 Eh
Thermal correction to Gibbs Free Energy 0.294503 Eh
Sum of electronic and zero-point Energies -897.301786 Eh
Sum of electronic and thermal Energies -897.283640 Eh
Sum of electronic and thermal Enthalpies -897.282695 Eh
Sum of electronic and thermal Free Energies -897.350559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3259 -5.8611 0.8258 7.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4213 -127.4485 -119.6882 16.3513 -0.9087 2.2568

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