GENERAL INFO

Title: 000289510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.072367325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4830 -2.1003 0.0393 4.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7868 -107.0636 -94.9445 -7.3099 -4.8550 -8.0564

JOB |

Energies

Energy Value Units
SCF Done: -711.072345419 Eh
Zero-point correction 0.300194 Eh
Thermal correction to Energy 0.314705 Eh
Thermal correction to Enthalpy 0.315649 Eh
Thermal correction to Gibbs Free Energy 0.259434 Eh
Sum of electronic and zero-point Energies -710.772152 Eh
Sum of electronic and thermal Energies -710.757640 Eh
Sum of electronic and thermal Enthalpies -710.756696 Eh
Sum of electronic and thermal Free Energies -710.812911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7590 -4.0980 -0.3213 4.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8641 -102.2595 -92.2999 4.0429 -5.5352 2.3058

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