GENERAL INFO

Title: 000291763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO4
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: -939.884451377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5135 2.3104 -1.5995 2.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0240 -118.3962 -121.3466 -14.8961 -4.7098 -2.1869

JOB |

Energies

Energy Value Units
SCF Done: -939.884421084 Eh
Zero-point correction 0.355736 Eh
Thermal correction to Energy 0.379747 Eh
Thermal correction to Enthalpy 0.380691 Eh
Thermal correction to Gibbs Free Energy 0.298405 Eh
Sum of electronic and zero-point Energies -939.528685 Eh
Sum of electronic and thermal Energies -939.504674 Eh
Sum of electronic and thermal Enthalpies -939.503730 Eh
Sum of electronic and thermal Free Energies -939.586016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4959 2.2147 1.7351 2.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1823 -118.4222 -121.2507 15.2250 -3.8118 2.3022

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