GENERAL INFO

Title: 000048837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30073
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: -711.024540572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1810 -0.5156 -0.6383 2.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1643 -95.5638 -97.7377 -2.1706 2.9990 -1.8817

JOB |

Energies

Energy Value Units
SCF Done: -711.024565097 Eh
Zero-point correction 0.296443 Eh
Thermal correction to Energy 0.312496 Eh
Thermal correction to Enthalpy 0.313440 Eh
Thermal correction to Gibbs Free Energy 0.252659 Eh
Sum of electronic and zero-point Energies -710.728122 Eh
Sum of electronic and thermal Energies -710.712069 Eh
Sum of electronic and thermal Enthalpies -710.711125 Eh
Sum of electronic and thermal Free Energies -710.771906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1863 -0.4680 0.6562 2.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0822 -95.2996 -98.0890 2.5298 2.5627 1.6710

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