GENERAL INFO

Title: 000148591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -805.520993124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8231 -0.4383 -3.6014 3.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5146 -104.8615 -108.0048 -1.1959 -4.0475 -4.4573

JOB |

Energies

Energy Value Units
SCF Done: -805.520982746 Eh
Zero-point correction 0.335202 Eh
Thermal correction to Energy 0.356101 Eh
Thermal correction to Enthalpy 0.357045 Eh
Thermal correction to Gibbs Free Energy 0.284032 Eh
Sum of electronic and zero-point Energies -805.185781 Eh
Sum of electronic and thermal Energies -805.164882 Eh
Sum of electronic and thermal Enthalpies -805.163938 Eh
Sum of electronic and thermal Free Energies -805.236951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8753 0.5861 3.5681 3.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3676 -105.1485 -108.0295 1.4940 3.6234 -4.3152

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