GENERAL INFO

Title: 000093716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64963
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: -765.130562613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0407 -0.5569 0.7213 4.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0335 -124.6447 -101.0774 20.6175 2.3656 5.7442

JOB |

Energies

Energy Value Units
SCF Done: -765.130512624 Eh
Zero-point correction 0.286857 Eh
Thermal correction to Energy 0.304836 Eh
Thermal correction to Enthalpy 0.305780 Eh
Thermal correction to Gibbs Free Energy 0.239602 Eh
Sum of electronic and zero-point Energies -764.843656 Eh
Sum of electronic and thermal Energies -764.825677 Eh
Sum of electronic and thermal Enthalpies -764.824732 Eh
Sum of electronic and thermal Free Energies -764.890910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0228 0.7453 -0.6467 4.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7258 -126.7510 -100.2454 -19.7908 -4.2818 3.2887

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