GENERAL INFO

Title: 000074905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -563.342543163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6999 1.8154 2.0499 2.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2585 -94.1887 -86.9504 1.6121 1.9714 -5.6887

JOB |

Energies

Energy Value Units
SCF Done: -563.342574506 Eh
Zero-point correction 0.345641 Eh
Thermal correction to Energy 0.363148 Eh
Thermal correction to Enthalpy 0.364092 Eh
Thermal correction to Gibbs Free Energy 0.298279 Eh
Sum of electronic and zero-point Energies -562.996933 Eh
Sum of electronic and thermal Energies -562.979427 Eh
Sum of electronic and thermal Enthalpies -562.978483 Eh
Sum of electronic and thermal Free Energies -563.044296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3545 -1.4035 -2.0454 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4341 -91.0590 -86.8447 -6.0810 -3.9797 -4.4993

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