GENERAL INFO

Title: 000039544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26212
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: -842.423916491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1763 -3.4567 -2.0565 4.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5454 -104.3535 -116.6690 4.4951 3.1251 -0.7887

JOB |

Energies

Energy Value Units
SCF Done: -842.423980469 Eh
Zero-point correction 0.327970 Eh
Thermal correction to Energy 0.344697 Eh
Thermal correction to Enthalpy 0.345641 Eh
Thermal correction to Gibbs Free Energy 0.282781 Eh
Sum of electronic and zero-point Energies -842.096011 Eh
Sum of electronic and thermal Energies -842.079284 Eh
Sum of electronic and thermal Enthalpies -842.078340 Eh
Sum of electronic and thermal Free Energies -842.141199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2566 3.6139 1.7087 4.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5321 -104.4656 -116.8367 -4.3667 -2.3005 -2.1528

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