GENERAL INFO

Title: 000220816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO4
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: -902.999201800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4068 -1.2280 -0.4945 1.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1914 -110.9639 -121.6747 -3.7990 10.9717 -2.1389

JOB |

Energies

Energy Value Units
SCF Done: -902.999139251 Eh
Zero-point correction 0.375834 Eh
Thermal correction to Energy 0.398075 Eh
Thermal correction to Enthalpy 0.399019 Eh
Thermal correction to Gibbs Free Energy 0.323498 Eh
Sum of electronic and zero-point Energies -902.623305 Eh
Sum of electronic and thermal Energies -902.601064 Eh
Sum of electronic and thermal Enthalpies -902.600120 Eh
Sum of electronic and thermal Free Energies -902.675642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2829 -1.3770 -0.4339 1.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1501 -111.8077 -121.0423 -2.7061 11.6117 -1.7306

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