GENERAL INFO

Title: 000162549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -713.405478175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8211 -0.7278 -0.7805 1.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7200 -97.7428 -103.0695 -3.3743 -5.7925 -1.1970

JOB |

Energies

Energy Value Units
SCF Done: -713.405543170 Eh
Zero-point correction 0.337802 Eh
Thermal correction to Energy 0.356089 Eh
Thermal correction to Enthalpy 0.357033 Eh
Thermal correction to Gibbs Free Energy 0.292936 Eh
Sum of electronic and zero-point Energies -713.067741 Eh
Sum of electronic and thermal Energies -713.049454 Eh
Sum of electronic and thermal Enthalpies -713.048510 Eh
Sum of electronic and thermal Free Energies -713.112607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7974 -0.7645 -0.7696 1.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7596 -98.0390 -102.8477 -2.9455 -6.0524 -1.4005

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