GENERAL INFO

Title: 000103774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.141396628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1334 3.6759 -0.5830 3.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3180 -98.7614 -101.2592 6.7624 -3.2602 1.2035

JOB |

Energies

Energy Value Units
SCF Done: -675.141387360 Eh
Zero-point correction 0.320899 Eh
Thermal correction to Energy 0.337145 Eh
Thermal correction to Enthalpy 0.338089 Eh
Thermal correction to Gibbs Free Energy 0.278215 Eh
Sum of electronic and zero-point Energies -674.820488 Eh
Sum of electronic and thermal Energies -674.804243 Eh
Sum of electronic and thermal Enthalpies -674.803298 Eh
Sum of electronic and thermal Free Energies -674.863173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6579 -3.7852 0.6131 3.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2840 -97.6741 -101.2187 -6.8898 3.4239 0.7399

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