GENERAL INFO

Title: 000208945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 1
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: -822.520229610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4189 -0.9761 0.1051 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2272 -108.6966 -117.6454 -1.4284 -0.9279 -0.5153

JOB |

Energies

Energy Value Units
SCF Done: -822.520212887 Eh
Zero-point correction 0.334993 Eh
Thermal correction to Energy 0.354623 Eh
Thermal correction to Enthalpy 0.355567 Eh
Thermal correction to Gibbs Free Energy 0.285245 Eh
Sum of electronic and zero-point Energies -822.185220 Eh
Sum of electronic and thermal Energies -822.165590 Eh
Sum of electronic and thermal Enthalpies -822.164646 Eh
Sum of electronic and thermal Free Energies -822.234968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3934 -1.0624 -0.0980 3.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7541 -108.8244 -117.6662 1.2223 -0.9104 0.3296

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