GENERAL INFO

Title: 000129640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -806.555744483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5254 -3.8368 -1.8339 4.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1966 -112.9390 -113.5623 6.9522 0.7662 -2.7012

JOB |

Energies

Energy Value Units
SCF Done: -806.555616916 Eh
Zero-point correction 0.351306 Eh
Thermal correction to Energy 0.369020 Eh
Thermal correction to Enthalpy 0.369964 Eh
Thermal correction to Gibbs Free Energy 0.303982 Eh
Sum of electronic and zero-point Energies -806.204311 Eh
Sum of electronic and thermal Energies -806.186597 Eh
Sum of electronic and thermal Enthalpies -806.185653 Eh
Sum of electronic and thermal Free Energies -806.251635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4791 3.3995 -2.5645 4.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0230 -111.0649 -114.7469 6.1261 -1.7826 2.2486

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