GENERAL INFO

Title: 000056614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -712.189315067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9676 1.0849 2.6359 4.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1663 -96.1974 -98.1651 -3.6093 -4.0361 -7.4046

JOB |

Energies

Energy Value Units
SCF Done: -712.189308930 Eh
Zero-point correction 0.317141 Eh
Thermal correction to Energy 0.334690 Eh
Thermal correction to Enthalpy 0.335635 Eh
Thermal correction to Gibbs Free Energy 0.270021 Eh
Sum of electronic and zero-point Energies -711.872168 Eh
Sum of electronic and thermal Energies -711.854619 Eh
Sum of electronic and thermal Enthalpies -711.853674 Eh
Sum of electronic and thermal Free Energies -711.919288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7605 0.9389 2.9024 4.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5611 -95.3434 -99.8028 -2.8993 -4.0481 -7.3869

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