GENERAL INFO

Title: 000056351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -711.055577404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1860 -0.0582 -0.4845 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2556 -106.2535 -92.9530 -9.4960 -0.0668 -2.8409

JOB |

Energies

Energy Value Units
SCF Done: -711.055577321 Eh
Zero-point correction 0.297609 Eh
Thermal correction to Energy 0.313372 Eh
Thermal correction to Enthalpy 0.314317 Eh
Thermal correction to Gibbs Free Energy 0.253051 Eh
Sum of electronic and zero-point Energies -710.757969 Eh
Sum of electronic and thermal Energies -710.742205 Eh
Sum of electronic and thermal Enthalpies -710.741261 Eh
Sum of electronic and thermal Free Energies -710.802526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1901 0.0320 0.4691 2.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3715 -106.2243 -93.1253 9.4549 0.2289 -3.2295

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