GENERAL INFO

Title: 000173244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -714.395504493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5237 0.9222 -0.3673 1.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0417 -103.6972 -105.7261 -3.3749 2.3013 -0.2407

JOB |

Energies

Energy Value Units
SCF Done: -714.395482157 Eh
Zero-point correction 0.347502 Eh
Thermal correction to Energy 0.364790 Eh
Thermal correction to Enthalpy 0.365734 Eh
Thermal correction to Gibbs Free Energy 0.303355 Eh
Sum of electronic and zero-point Energies -714.047980 Eh
Sum of electronic and thermal Energies -714.030692 Eh
Sum of electronic and thermal Enthalpies -714.029748 Eh
Sum of electronic and thermal Free Energies -714.092128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5125 -0.9675 -0.2891 1.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6642 -103.7733 -105.7746 -3.3373 -1.9072 0.0038

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