GENERAL INFO

Title: 000037866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2
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: -866.779844674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7475 -1.4917 0.2716 1.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6577 -121.0723 -121.8863 -6.1866 6.2419 5.8705

JOB |

Energies

Energy Value Units
SCF Done: -866.779764745 Eh
Zero-point correction 0.387270 Eh
Thermal correction to Energy 0.406304 Eh
Thermal correction to Enthalpy 0.407249 Eh
Thermal correction to Gibbs Free Energy 0.338192 Eh
Sum of electronic and zero-point Energies -866.392495 Eh
Sum of electronic and thermal Energies -866.373460 Eh
Sum of electronic and thermal Enthalpies -866.372516 Eh
Sum of electronic and thermal Free Energies -866.441573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7159 1.5269 -0.1196 1.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7285 -124.4681 -118.9026 -7.5495 -4.4731 -5.2141

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