GENERAL INFO

Title: 000112569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 N 1 O 3
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: -1100.19376816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1555 -1.2778 2.1907 3.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1382 -142.1607 -146.3135 -8.5384 -18.4944 -3.2525

JOB |

Energies

Energy Value Units
SCF Done: -1100.19383286 Eh
Zero-point correction 0.521777 Eh
Thermal correction to Energy 0.550954 Eh
Thermal correction to Enthalpy 0.551898 Eh
Thermal correction to Gibbs Free Energy 0.457077 Eh
Sum of electronic and zero-point Energies -1099.672056 Eh
Sum of electronic and thermal Energies -1099.642879 Eh
Sum of electronic and thermal Enthalpies -1099.641935 Eh
Sum of electronic and thermal Free Energies -1099.736756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3048 -0.7785 2.2712 3.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3090 -144.7728 -144.2898 -12.3011 -16.6096 -4.3904

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