GENERAL INFO

Title: 000222047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29NO2
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: -869.209298990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3059 -0.6900 1.0605 1.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7641 -121.0324 -126.5311 4.0266 0.5715 -1.7698

JOB |

Energies

Energy Value Units
SCF Done: -869.209243124 Eh
Zero-point correction 0.430914 Eh
Thermal correction to Energy 0.452450 Eh
Thermal correction to Enthalpy 0.453394 Eh
Thermal correction to Gibbs Free Energy 0.376427 Eh
Sum of electronic and zero-point Energies -868.778329 Eh
Sum of electronic and thermal Energies -868.756793 Eh
Sum of electronic and thermal Enthalpies -868.755849 Eh
Sum of electronic and thermal Free Energies -868.832816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4616 0.8296 -0.8901 1.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5354 -121.7788 -127.1852 -1.7777 -0.9376 -0.6678

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