GENERAL INFO

Title: 000210796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO4
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: -1094.45381970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0943 -0.0200 3.1990 3.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6800 -136.2320 -142.8110 -2.1106 0.3842 4.5949

JOB |

Energies

Energy Value Units
SCF Done: -1094.45376185 Eh
Zero-point correction 0.428279 Eh
Thermal correction to Energy 0.453400 Eh
Thermal correction to Enthalpy 0.454345 Eh
Thermal correction to Gibbs Free Energy 0.367851 Eh
Sum of electronic and zero-point Energies -1094.025483 Eh
Sum of electronic and thermal Energies -1094.000361 Eh
Sum of electronic and thermal Enthalpies -1093.999417 Eh
Sum of electronic and thermal Free Energies -1094.085911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0947 -0.5356 -3.1539 3.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7344 -134.8910 -144.5338 2.0133 -1.0869 2.9620

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