GENERAL INFO

Title: 000041636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -728.047168782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1257 -1.3587 -0.0371 1.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4699 -83.7996 -103.9726 13.7754 -2.8157 1.7556

JOB |

Energies

Energy Value Units
SCF Done: -728.047095573 Eh
Zero-point correction 0.295195 Eh
Thermal correction to Energy 0.310275 Eh
Thermal correction to Enthalpy 0.311219 Eh
Thermal correction to Gibbs Free Energy 0.252054 Eh
Sum of electronic and zero-point Energies -727.751900 Eh
Sum of electronic and thermal Energies -727.736820 Eh
Sum of electronic and thermal Enthalpies -727.735876 Eh
Sum of electronic and thermal Free Energies -727.795041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0430 -1.3861 0.3220 1.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2083 -86.6755 -102.6460 -15.5250 0.2880 -4.8592

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