GENERAL INFO

Title: 000201272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119631
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: -728.038346457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8360 0.5845 0.9704 3.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6049 -86.3699 -105.9455 8.0219 -6.0723 -3.0067

JOB |

Energies

Energy Value Units
SCF Done: -728.038346501 Eh
Zero-point correction 0.294227 Eh
Thermal correction to Energy 0.309901 Eh
Thermal correction to Enthalpy 0.310846 Eh
Thermal correction to Gibbs Free Energy 0.251859 Eh
Sum of electronic and zero-point Energies -727.744119 Eh
Sum of electronic and thermal Energies -727.728445 Eh
Sum of electronic and thermal Enthalpies -727.727501 Eh
Sum of electronic and thermal Free Energies -727.786488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8134 0.7064 -0.9550 3.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3271 -87.1541 -105.8488 -8.4354 -6.2730 3.0333

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