GENERAL INFO

Title: 000125884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 1
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: -792.887411567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7295 0.4630 -0.4336 2.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2945 -108.6764 -121.8570 -2.7379 3.2651 -1.2661

JOB |

Energies

Energy Value Units
SCF Done: -792.887469219 Eh
Zero-point correction 0.404800 Eh
Thermal correction to Energy 0.425295 Eh
Thermal correction to Enthalpy 0.426239 Eh
Thermal correction to Gibbs Free Energy 0.355865 Eh
Sum of electronic and zero-point Energies -792.482669 Eh
Sum of electronic and thermal Energies -792.462174 Eh
Sum of electronic and thermal Enthalpies -792.461230 Eh
Sum of electronic and thermal Free Energies -792.531604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7196 -0.5241 -0.4274 2.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3669 -108.6724 -121.8259 -2.0129 -3.1883 1.8027

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