GENERAL INFO

Title: 000280956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176246
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: -864.672276049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3755 -3.6203 0.1262 3.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9967 -119.2374 -117.7158 -4.3327 4.7977 2.3809

JOB |

Energies

Energy Value Units
SCF Done: -864.672210693 Eh
Zero-point correction 0.355693 Eh
Thermal correction to Energy 0.375680 Eh
Thermal correction to Enthalpy 0.376625 Eh
Thermal correction to Gibbs Free Energy 0.305493 Eh
Sum of electronic and zero-point Energies -864.316518 Eh
Sum of electronic and thermal Energies -864.296530 Eh
Sum of electronic and thermal Enthalpies -864.295586 Eh
Sum of electronic and thermal Free Energies -864.366718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2126 -2.6638 2.5408 3.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9643 -120.7185 -116.4041 7.1004 0.2949 1.2022

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