GENERAL INFO

Title: 000048680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1013.46246597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1542 -6.1913 1.4919 11.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1227 -95.6516 -119.1668 20.6835 3.5109 16.4236

JOB |

Energies

Energy Value Units
SCF Done: -1013.46240255 Eh
Zero-point correction 0.391810 Eh
Thermal correction to Energy 0.415315 Eh
Thermal correction to Enthalpy 0.416260 Eh
Thermal correction to Gibbs Free Energy 0.336400 Eh
Sum of electronic and zero-point Energies -1013.070592 Eh
Sum of electronic and thermal Energies -1013.047087 Eh
Sum of electronic and thermal Enthalpies -1013.046143 Eh
Sum of electronic and thermal Free Energies -1013.126002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2094 3.9807 3.1284 10.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1058 -88.4745 -129.2574 18.3753 1.3611 1.9600

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