GENERAL INFO

Title: 000059925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -788.334045902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5873 1.3188 0.7043 1.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1630 -102.1789 -106.1872 -0.7182 -5.7533 2.2954

JOB |

Energies

Energy Value Units
SCF Done: -788.333983609 Eh
Zero-point correction 0.327111 Eh
Thermal correction to Energy 0.347070 Eh
Thermal correction to Enthalpy 0.348014 Eh
Thermal correction to Gibbs Free Energy 0.275147 Eh
Sum of electronic and zero-point Energies -788.006873 Eh
Sum of electronic and thermal Energies -787.986913 Eh
Sum of electronic and thermal Enthalpies -787.985969 Eh
Sum of electronic and thermal Free Energies -788.058837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4450 1.3310 0.7791 1.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9400 -102.7100 -105.0624 0.2770 -6.4291 1.5468

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