GENERAL INFO

Title: 000031543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -676.331449314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9080 1.9088 -1.7074 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2608 -104.1671 -95.4464 0.8336 0.9848 5.5387

JOB |

Energies

Energy Value Units
SCF Done: -676.331343967 Eh
Zero-point correction 0.340288 Eh
Thermal correction to Energy 0.358581 Eh
Thermal correction to Enthalpy 0.359526 Eh
Thermal correction to Gibbs Free Energy 0.289280 Eh
Sum of electronic and zero-point Energies -675.991056 Eh
Sum of electronic and thermal Energies -675.972762 Eh
Sum of electronic and thermal Enthalpies -675.971818 Eh
Sum of electronic and thermal Free Energies -676.042064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0163 -1.5075 2.0188 2.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7502 -101.6015 -98.0103 -0.3138 -1.5307 6.7936

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