GENERAL INFO

Title: 000117032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93382
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: -711.026951508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5520 0.8254 0.4554 2.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5070 -108.7025 -94.3792 11.5857 1.6773 -0.7906

JOB |

Energies

Energy Value Units
SCF Done: -711.026898256 Eh
Zero-point correction 0.292318 Eh
Thermal correction to Energy 0.310624 Eh
Thermal correction to Enthalpy 0.311568 Eh
Thermal correction to Gibbs Free Energy 0.245998 Eh
Sum of electronic and zero-point Energies -710.734580 Eh
Sum of electronic and thermal Energies -710.716275 Eh
Sum of electronic and thermal Enthalpies -710.715330 Eh
Sum of electronic and thermal Free Energies -710.780900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5328 -0.9875 0.1067 2.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7898 -108.1350 -95.8003 -10.5369 1.0738 5.0436

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