GENERAL INFO

Title: 000046273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1
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: -597.829111875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2204 -0.1546 0.0097 1.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5389 -84.0744 -84.0009 -0.4241 1.8290 -1.0777

JOB |

Energies

Energy Value Units
SCF Done: -597.829099437 Eh
Zero-point correction 0.285943 Eh
Thermal correction to Energy 0.301369 Eh
Thermal correction to Enthalpy 0.302314 Eh
Thermal correction to Gibbs Free Energy 0.241103 Eh
Sum of electronic and zero-point Energies -597.543156 Eh
Sum of electronic and thermal Energies -597.527730 Eh
Sum of electronic and thermal Enthalpies -597.526786 Eh
Sum of electronic and thermal Free Energies -597.587996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2205 -0.1533 0.0088 1.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8888 -83.9443 -84.1559 0.5877 1.7648 1.0683

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