GENERAL INFO

Title: 000045901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -883.833463160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6756 2.1186 2.2806 3.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4736 -119.7462 -132.4979 -7.5976 7.3592 -6.7085

JOB |

Energies

Energy Value Units
SCF Done: -883.833416424 Eh
Zero-point correction 0.380952 Eh
Thermal correction to Energy 0.402639 Eh
Thermal correction to Enthalpy 0.403583 Eh
Thermal correction to Gibbs Free Energy 0.328895 Eh
Sum of electronic and zero-point Energies -883.452464 Eh
Sum of electronic and thermal Energies -883.430777 Eh
Sum of electronic and thermal Enthalpies -883.429833 Eh
Sum of electronic and thermal Free Energies -883.504522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5837 -1.9415 2.4570 3.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7157 -119.9093 -134.5336 -7.6005 -6.3022 5.6581

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