GENERAL INFO

Title: 000245865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3
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: -863.430364025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1144 0.3535 -0.1160 4.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8134 -114.9585 -109.5395 1.2426 10.6422 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -863.430313499 Eh
Zero-point correction 0.333707 Eh
Thermal correction to Energy 0.353001 Eh
Thermal correction to Enthalpy 0.353946 Eh
Thermal correction to Gibbs Free Energy 0.284146 Eh
Sum of electronic and zero-point Energies -863.096607 Eh
Sum of electronic and thermal Energies -863.077312 Eh
Sum of electronic and thermal Enthalpies -863.076368 Eh
Sum of electronic and thermal Free Energies -863.146167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1083 -0.3234 -0.2880 4.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0503 -114.4799 -111.5049 -1.9837 9.8296 -1.4564

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