GENERAL INFO

Title: 000146256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -790.727459897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3877 1.8392 0.8053 2.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5554 -118.5060 -106.1124 0.8257 5.4977 -7.2472

JOB |

Energies

Energy Value Units
SCF Done: -790.727469007 Eh
Zero-point correction 0.371174 Eh
Thermal correction to Energy 0.391383 Eh
Thermal correction to Enthalpy 0.392327 Eh
Thermal correction to Gibbs Free Energy 0.322118 Eh
Sum of electronic and zero-point Energies -790.356295 Eh
Sum of electronic and thermal Energies -790.336086 Eh
Sum of electronic and thermal Enthalpies -790.335142 Eh
Sum of electronic and thermal Free Energies -790.405351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5337 -1.9589 0.2393 2.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3291 -121.6703 -104.4725 0.3380 -4.5176 3.4594

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