GENERAL INFO

Title: 000207684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -765.133062254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7340 4.7574 0.6414 4.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1699 -100.6062 -104.8007 -1.7182 -3.3358 1.9934

JOB |

Energies

Energy Value Units
SCF Done: -765.133063955 Eh
Zero-point correction 0.288213 Eh
Thermal correction to Energy 0.306692 Eh
Thermal correction to Enthalpy 0.307636 Eh
Thermal correction to Gibbs Free Energy 0.240679 Eh
Sum of electronic and zero-point Energies -764.844851 Eh
Sum of electronic and thermal Energies -764.826372 Eh
Sum of electronic and thermal Enthalpies -764.825428 Eh
Sum of electronic and thermal Free Energies -764.892385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6875 4.8045 0.1744 4.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6749 -100.1583 -105.6047 1.4390 0.3723 -0.2733

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