GENERAL INFO

Title: 000151182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -846.964516374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9884 0.2787 -0.8197 2.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9618 -106.2295 -121.2622 2.0608 1.0656 9.2815

JOB |

Energies

Energy Value Units
SCF Done: -846.964453737 Eh
Zero-point correction 0.396998 Eh
Thermal correction to Energy 0.418394 Eh
Thermal correction to Enthalpy 0.419338 Eh
Thermal correction to Gibbs Free Energy 0.346053 Eh
Sum of electronic and zero-point Energies -846.567456 Eh
Sum of electronic and thermal Energies -846.546060 Eh
Sum of electronic and thermal Enthalpies -846.545116 Eh
Sum of electronic and thermal Free Energies -846.618401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1393 -0.3144 -0.1697 2.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7514 -101.6219 -125.8283 -0.2880 0.6153 -0.9668

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