GENERAL INFO

Title: 000202166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121367
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: -711.005961009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2685 -1.0829 0.7980 1.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9739 -105.9565 -93.1662 9.2504 2.2253 2.1954

JOB |

Energies

Energy Value Units
SCF Done: -711.005942206 Eh
Zero-point correction 0.297186 Eh
Thermal correction to Energy 0.313090 Eh
Thermal correction to Enthalpy 0.314035 Eh
Thermal correction to Gibbs Free Energy 0.252961 Eh
Sum of electronic and zero-point Energies -710.708756 Eh
Sum of electronic and thermal Energies -710.692852 Eh
Sum of electronic and thermal Enthalpies -710.691908 Eh
Sum of electronic and thermal Free Energies -710.752982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3969 -1.0838 -0.5394 1.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7435 -108.0071 -92.8805 -7.1591 4.0308 1.4635

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