GENERAL INFO

Title: 000209979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -711.017439990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0012 1.7563 1.5916 4.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4751 -96.7811 -98.7305 -12.9964 -5.0354 -1.0731

JOB |

Energies

Energy Value Units
SCF Done: -711.017465984 Eh
Zero-point correction 0.294003 Eh
Thermal correction to Energy 0.311616 Eh
Thermal correction to Enthalpy 0.312560 Eh
Thermal correction to Gibbs Free Energy 0.246462 Eh
Sum of electronic and zero-point Energies -710.723463 Eh
Sum of electronic and thermal Energies -710.705850 Eh
Sum of electronic and thermal Enthalpies -710.704906 Eh
Sum of electronic and thermal Free Energies -710.771004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9898 -2.2892 0.6851 4.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6017 -98.3702 -97.9304 -14.0953 0.8228 1.2943

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