GENERAL INFO

Title: 000042396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 3
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: -748.106913763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4493 -1.9627 -2.4238 3.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7777 -107.5226 -88.5946 -4.2937 7.0542 -0.6145

JOB |

Energies

Energy Value Units
SCF Done: -748.106963957 Eh
Zero-point correction 0.293326 Eh
Thermal correction to Energy 0.310767 Eh
Thermal correction to Enthalpy 0.311711 Eh
Thermal correction to Gibbs Free Energy 0.246738 Eh
Sum of electronic and zero-point Energies -747.813638 Eh
Sum of electronic and thermal Energies -747.796197 Eh
Sum of electronic and thermal Enthalpies -747.795253 Eh
Sum of electronic and thermal Free Energies -747.860226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7122 -2.2797 -2.0553 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1991 -107.6188 -88.1633 -1.6834 7.5838 2.9125

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