GENERAL INFO

Title: 000054130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34957
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: -842.409844923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3081 6.2355 -0.8835 8.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6372 -133.6208 -109.6675 -23.3923 2.5665 6.9291

JOB |

Energies

Energy Value Units
SCF Done: -842.409752368 Eh
Zero-point correction 0.322508 Eh
Thermal correction to Energy 0.341915 Eh
Thermal correction to Enthalpy 0.342859 Eh
Thermal correction to Gibbs Free Energy 0.272061 Eh
Sum of electronic and zero-point Energies -842.087244 Eh
Sum of electronic and thermal Energies -842.067837 Eh
Sum of electronic and thermal Enthalpies -842.066893 Eh
Sum of electronic and thermal Free Energies -842.137692 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2130 3.9534 -0.4111 8.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6520 -114.9900 -109.2444 -22.9532 3.0659 3.4622

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