GENERAL INFO

Title: 000058379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -637.124862983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0721 2.2811 -2.8603 4.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0263 -93.7616 -89.8224 7.4718 -11.3030 3.1277

JOB |

Energies

Energy Value Units
SCF Done: -637.124849075 Eh
Zero-point correction 0.319722 Eh
Thermal correction to Energy 0.333036 Eh
Thermal correction to Enthalpy 0.333981 Eh
Thermal correction to Gibbs Free Energy 0.280362 Eh
Sum of electronic and zero-point Energies -636.805127 Eh
Sum of electronic and thermal Energies -636.791813 Eh
Sum of electronic and thermal Enthalpies -636.790869 Eh
Sum of electronic and thermal Free Energies -636.844487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0418 2.4241 2.7626 4.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8633 -94.3441 -89.5323 -8.0741 -10.9381 -3.1790

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