GENERAL INFO

Title: 000048233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -746.433020247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 -0.4126 -0.4024 0.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7359 -87.0641 -107.4414 -9.8141 2.5355 0.7464

JOB |

Energies

Energy Value Units
SCF Done: -746.433011993 Eh
Zero-point correction 0.322609 Eh
Thermal correction to Energy 0.341626 Eh
Thermal correction to Enthalpy 0.342570 Eh
Thermal correction to Gibbs Free Energy 0.273657 Eh
Sum of electronic and zero-point Energies -746.110403 Eh
Sum of electronic and thermal Energies -746.091386 Eh
Sum of electronic and thermal Enthalpies -746.090442 Eh
Sum of electronic and thermal Free Energies -746.159355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7500 0.4270 -0.4037 0.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3170 -87.2989 -107.3436 -9.7623 -2.8195 -0.6265

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