GENERAL INFO

Title: 000064222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 2 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: -849.402062703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9286 3.3041 0.3639 3.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8735 -124.6156 -123.9493 1.8684 -3.2312 0.1039

JOB |

Energies

Energy Value Units
SCF Done: -849.402101877 Eh
Zero-point correction 0.447034 Eh
Thermal correction to Energy 0.467351 Eh
Thermal correction to Enthalpy 0.468295 Eh
Thermal correction to Gibbs Free Energy 0.396090 Eh
Sum of electronic and zero-point Energies -848.955068 Eh
Sum of electronic and thermal Energies -848.934751 Eh
Sum of electronic and thermal Enthalpies -848.933807 Eh
Sum of electronic and thermal Free Energies -849.006011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8967 3.3307 0.1237 3.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5644 -124.4894 -124.0490 -0.8597 -3.3760 -0.2241

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