GENERAL INFO

Title: 000241055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO3
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: -940.831336677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5074 1.7308 -2.7260 4.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0811 -123.1717 -121.1208 3.2880 1.4630 10.4231

JOB |

Energies

Energy Value Units
SCF Done: -940.831076024 Eh
Zero-point correction 0.368404 Eh
Thermal correction to Energy 0.389561 Eh
Thermal correction to Enthalpy 0.390505 Eh
Thermal correction to Gibbs Free Energy 0.316482 Eh
Sum of electronic and zero-point Energies -940.462672 Eh
Sum of electronic and thermal Energies -940.441515 Eh
Sum of electronic and thermal Enthalpies -940.440571 Eh
Sum of electronic and thermal Free Energies -940.514594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2975 0.6370 -3.3833 4.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5716 -115.5721 -128.6885 3.2006 0.5210 8.0427

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