GENERAL INFO

Title: 000205817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO3
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: -864.635789365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3722 -3.1786 -2.3932 3.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7118 -103.3238 -119.8966 13.2123 6.2832 -4.0979

JOB |

Energies

Energy Value Units
SCF Done: -864.635784711 Eh
Zero-point correction 0.353035 Eh
Thermal correction to Energy 0.374645 Eh
Thermal correction to Enthalpy 0.375589 Eh
Thermal correction to Gibbs Free Energy 0.300518 Eh
Sum of electronic and zero-point Energies -864.282750 Eh
Sum of electronic and thermal Energies -864.261140 Eh
Sum of electronic and thermal Enthalpies -864.260196 Eh
Sum of electronic and thermal Free Energies -864.335267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2561 -3.3281 2.1971 3.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0146 -104.4621 -119.9403 -13.8236 5.2536 5.8364

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