GENERAL INFO

Title: 000297028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO3
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: -865.809935097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8510 -1.2797 -0.2763 2.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5986 -114.1586 -119.2009 -0.2520 6.9072 2.5520

JOB |

Energies

Energy Value Units
SCF Done: -865.809847026 Eh
Zero-point correction 0.374182 Eh
Thermal correction to Energy 0.395864 Eh
Thermal correction to Enthalpy 0.396808 Eh
Thermal correction to Gibbs Free Energy 0.322730 Eh
Sum of electronic and zero-point Energies -865.435666 Eh
Sum of electronic and thermal Energies -865.413983 Eh
Sum of electronic and thermal Enthalpies -865.413039 Eh
Sum of electronic and thermal Free Energies -865.487117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8183 1.3508 -0.0841 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2676 -113.7314 -120.5086 1.2462 -6.1155 -1.1711

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