GENERAL INFO

Title: 000021215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -689.982434276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6835 -0.0809 -2.1001 2.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1474 -88.2898 -102.6303 -12.9716 3.9222 2.7569

JOB |

Energies

Energy Value Units
SCF Done: -689.982464855 Eh
Zero-point correction 0.286922 Eh
Thermal correction to Energy 0.302897 Eh
Thermal correction to Enthalpy 0.303842 Eh
Thermal correction to Gibbs Free Energy 0.242630 Eh
Sum of electronic and zero-point Energies -689.695543 Eh
Sum of electronic and thermal Energies -689.679568 Eh
Sum of electronic and thermal Enthalpies -689.678623 Eh
Sum of electronic and thermal Free Energies -689.739835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6815 -0.0633 2.1014 2.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7090 -90.0552 -102.7945 12.2943 3.0615 -3.1348

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