GENERAL INFO

Title: 000043224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29415
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: -728.032966442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6610 -2.1682 -0.0004 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2816 -81.0558 -104.7704 5.6037 0.0010 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -728.032998265 Eh
Zero-point correction 0.295501 Eh
Thermal correction to Energy 0.309755 Eh
Thermal correction to Enthalpy 0.310699 Eh
Thermal correction to Gibbs Free Energy 0.254934 Eh
Sum of electronic and zero-point Energies -727.737498 Eh
Sum of electronic and thermal Energies -727.723244 Eh
Sum of electronic and thermal Enthalpies -727.722299 Eh
Sum of electronic and thermal Free Energies -727.778064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7293 -2.1462 0.0004 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0345 -81.1024 -104.7701 -6.4611 0.0010 -0.0039

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