GENERAL INFO

Title: 000270527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO3
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: -826.592459509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9255 0.9576 -0.5659 1.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1827 -106.6771 -103.0626 1.5965 -13.6176 -7.9958

JOB |

Energies

Energy Value Units
SCF Done: -826.592495154 Eh
Zero-point correction 0.348990 Eh
Thermal correction to Energy 0.369643 Eh
Thermal correction to Enthalpy 0.370587 Eh
Thermal correction to Gibbs Free Energy 0.296187 Eh
Sum of electronic and zero-point Energies -826.243505 Eh
Sum of electronic and thermal Energies -826.222852 Eh
Sum of electronic and thermal Enthalpies -826.221908 Eh
Sum of electronic and thermal Free Energies -826.296309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8980 1.1276 -0.1185 1.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3990 -100.4215 -109.3296 7.1239 -12.0618 -6.4803

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