GENERAL INFO

Title: 000119476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 2
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: -752.668639093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1191 -4.3005 0.2153 4.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4928 -103.9356 -105.0555 16.7108 -1.6052 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -752.668656215 Eh
Zero-point correction 0.366007 Eh
Thermal correction to Energy 0.386416 Eh
Thermal correction to Enthalpy 0.387360 Eh
Thermal correction to Gibbs Free Energy 0.314807 Eh
Sum of electronic and zero-point Energies -752.302649 Eh
Sum of electronic and thermal Energies -752.282241 Eh
Sum of electronic and thermal Enthalpies -752.281296 Eh
Sum of electronic and thermal Free Energies -752.353849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9247 -4.3330 -0.4079 4.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9659 -102.5674 -105.2004 -16.4686 -2.4383 -0.3995

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