GENERAL INFO

Title: 000093606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -920.929866304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4298 0.6877 -1.6368 3.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7981 -118.7685 -127.3986 -10.6757 -3.1436 3.9002

JOB |

Energies

Energy Value Units
SCF Done: -920.929797183 Eh
Zero-point correction 0.381874 Eh
Thermal correction to Energy 0.402348 Eh
Thermal correction to Enthalpy 0.403292 Eh
Thermal correction to Gibbs Free Energy 0.328935 Eh
Sum of electronic and zero-point Energies -920.547923 Eh
Sum of electronic and thermal Energies -920.527449 Eh
Sum of electronic and thermal Enthalpies -920.526505 Eh
Sum of electronic and thermal Free Energies -920.600862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4551 -0.4561 -1.6628 3.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2600 -117.7970 -128.1130 -11.2816 2.0624 -2.5648

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