GENERAL INFO

Title: 000017964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -942.324810093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8307 -2.8056 -3.9339 11.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5543 -103.7710 -116.1889 -0.2979 -5.3062 4.6337

JOB |

Energies

Energy Value Units
SCF Done: -942.324746317 Eh
Zero-point correction 0.408080 Eh
Thermal correction to Energy 0.428210 Eh
Thermal correction to Enthalpy 0.429154 Eh
Thermal correction to Gibbs Free Energy 0.358308 Eh
Sum of electronic and zero-point Energies -941.916666 Eh
Sum of electronic and thermal Energies -941.896536 Eh
Sum of electronic and thermal Enthalpies -941.895592 Eh
Sum of electronic and thermal Free Energies -941.966439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1332 3.6895 2.0641 10.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7077 -102.2608 -117.7361 -0.5808 2.5381 -1.9958

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