GENERAL INFO

Title: 000049124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -895.335425359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4147 0.9278 0.8729 3.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6059 -113.7044 -117.6425 -8.0572 -1.5279 4.0845

JOB |

Energies

Energy Value Units
SCF Done: -895.335381988 Eh
Zero-point correction 0.294596 Eh
Thermal correction to Energy 0.314088 Eh
Thermal correction to Enthalpy 0.315032 Eh
Thermal correction to Gibbs Free Energy 0.243873 Eh
Sum of electronic and zero-point Energies -895.040786 Eh
Sum of electronic and thermal Energies -895.021294 Eh
Sum of electronic and thermal Enthalpies -895.020350 Eh
Sum of electronic and thermal Free Energies -895.091509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3920 1.2230 0.5292 3.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2336 -111.2596 -119.5172 -8.7461 1.4064 2.2453

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