GENERAL INFO

Title: 000050793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -922.144006432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1177 1.2200 2.4638 4.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2589 -127.8242 -128.4731 9.0053 13.6678 1.6749

JOB |

Energies

Energy Value Units
SCF Done: -922.144014912 Eh
Zero-point correction 0.404572 Eh
Thermal correction to Energy 0.426230 Eh
Thermal correction to Enthalpy 0.427174 Eh
Thermal correction to Gibbs Free Energy 0.351155 Eh
Sum of electronic and zero-point Energies -921.739443 Eh
Sum of electronic and thermal Energies -921.717785 Eh
Sum of electronic and thermal Enthalpies -921.716841 Eh
Sum of electronic and thermal Free Energies -921.792860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1661 -1.2016 -2.4106 4.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9334 -127.8497 -128.9660 -8.9772 -13.1275 1.5170

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