GENERAL INFO

Title: 000202995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -790.497161024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0849 1.2731 0.4613 1.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6971 -112.9459 -113.3048 -1.5803 5.4924 0.2197

JOB |

Energies

Energy Value Units
SCF Done: -790.497135663 Eh
Zero-point correction 0.364986 Eh
Thermal correction to Energy 0.381388 Eh
Thermal correction to Enthalpy 0.382332 Eh
Thermal correction to Gibbs Free Energy 0.321397 Eh
Sum of electronic and zero-point Energies -790.132149 Eh
Sum of electronic and thermal Energies -790.115748 Eh
Sum of electronic and thermal Enthalpies -790.114804 Eh
Sum of electronic and thermal Free Energies -790.175738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0878 1.2603 0.4938 1.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4189 -112.9324 -113.5524 -1.5303 5.0795 0.2966

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