GENERAL INFO

Title: 000207703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -842.382957787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8981 4.5525 -0.7567 4.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5555 -113.4743 -118.0490 3.9485 -5.6213 0.7023

JOB |

Energies

Energy Value Units
SCF Done: -842.382934704 Eh
Zero-point correction 0.321073 Eh
Thermal correction to Energy 0.341881 Eh
Thermal correction to Enthalpy 0.342825 Eh
Thermal correction to Gibbs Free Energy 0.269775 Eh
Sum of electronic and zero-point Energies -842.061862 Eh
Sum of electronic and thermal Energies -842.041054 Eh
Sum of electronic and thermal Enthalpies -842.040110 Eh
Sum of electronic and thermal Free Energies -842.113160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9047 4.5884 0.4855 4.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9288 -113.5190 -117.3825 -4.4391 -6.9675 -0.7334

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