GENERAL INFO

Title: 000012634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -637.439688107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6684 0.0075 -2.4382 14.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1991 -75.6453 -88.2508 -0.0071 -1.8239 0.0572

JOB |

Energies

Energy Value Units
SCF Done: -637.439683377 Eh
Zero-point correction 0.326213 Eh
Thermal correction to Energy 0.343645 Eh
Thermal correction to Enthalpy 0.344589 Eh
Thermal correction to Gibbs Free Energy 0.280030 Eh
Sum of electronic and zero-point Energies -637.113470 Eh
Sum of electronic and thermal Energies -637.096038 Eh
Sum of electronic and thermal Enthalpies -637.095094 Eh
Sum of electronic and thermal Free Energies -637.159654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6872 0.0000 2.0499 13.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2426 -75.6451 -88.3634 -0.0016 -0.4390 0.0013

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