GENERAL INFO

Title: 000036767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -635.891723594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9957 1.9440 0.6839 2.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1332 -88.2964 -95.0220 -0.4439 1.5198 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -635.891711600 Eh
Zero-point correction 0.291195 Eh
Thermal correction to Energy 0.306154 Eh
Thermal correction to Enthalpy 0.307099 Eh
Thermal correction to Gibbs Free Energy 0.247796 Eh
Sum of electronic and zero-point Energies -635.600517 Eh
Sum of electronic and thermal Energies -635.585557 Eh
Sum of electronic and thermal Enthalpies -635.584613 Eh
Sum of electronic and thermal Free Energies -635.643916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0005 -1.8473 0.9092 2.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3941 -88.6198 -95.0312 -0.9048 -0.9420 -0.7688

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