GENERAL INFO

Title: 000270520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172823
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: -826.592455243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1124 0.7072 -0.4891 0.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8733 -107.5266 -110.7882 -1.2455 3.7022 3.0458

JOB |

Energies

Energy Value Units
SCF Done: -826.592423069 Eh
Zero-point correction 0.348855 Eh
Thermal correction to Energy 0.369544 Eh
Thermal correction to Enthalpy 0.370488 Eh
Thermal correction to Gibbs Free Energy 0.294883 Eh
Sum of electronic and zero-point Energies -826.243568 Eh
Sum of electronic and thermal Energies -826.222880 Eh
Sum of electronic and thermal Enthalpies -826.221935 Eh
Sum of electronic and thermal Free Energies -826.297540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0989 0.7408 0.4399 0.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0861 -108.0834 -110.0585 1.7266 4.4989 -3.1963

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