GENERAL INFO

Title: 000018549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 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: -711.972447684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2326 -0.3441 1.4271 1.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5110 -89.7403 -102.8276 3.2188 0.7638 -2.5038

JOB |

Energies

Energy Value Units
SCF Done: -711.972492438 Eh
Zero-point correction 0.303391 Eh
Thermal correction to Energy 0.320170 Eh
Thermal correction to Enthalpy 0.321114 Eh
Thermal correction to Gibbs Free Energy 0.256049 Eh
Sum of electronic and zero-point Energies -711.669101 Eh
Sum of electronic and thermal Energies -711.652322 Eh
Sum of electronic and thermal Enthalpies -711.651378 Eh
Sum of electronic and thermal Free Energies -711.716444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2548 -0.3988 1.4092 1.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3114 -89.8433 -103.0376 3.5707 1.0734 -1.8954

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