GENERAL INFO

Title: 000038768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -961.408400228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1695 -1.2528 -0.5465 2.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3849 -135.4759 -127.2430 -9.6523 -1.3225 2.4224

JOB |

Energies

Energy Value Units
SCF Done: -961.408353130 Eh
Zero-point correction 0.430529 Eh
Thermal correction to Energy 0.453128 Eh
Thermal correction to Enthalpy 0.454072 Eh
Thermal correction to Gibbs Free Energy 0.376834 Eh
Sum of electronic and zero-point Energies -960.977824 Eh
Sum of electronic and thermal Energies -960.955225 Eh
Sum of electronic and thermal Enthalpies -960.954281 Eh
Sum of electronic and thermal Free Energies -961.031519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1830 1.3276 0.2148 2.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3822 -133.9025 -128.8062 10.0750 -0.8461 4.0871

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