GENERAL INFO

Title: 000058940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 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: -808.668419896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8417 1.8945 0.8632 2.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0641 -111.5867 -124.6810 -8.5972 0.1127 5.2092

JOB |

Energies

Energy Value Units
SCF Done: -808.668429178 Eh
Zero-point correction 0.380885 Eh
Thermal correction to Energy 0.399048 Eh
Thermal correction to Enthalpy 0.399992 Eh
Thermal correction to Gibbs Free Energy 0.333174 Eh
Sum of electronic and zero-point Energies -808.287544 Eh
Sum of electronic and thermal Energies -808.269382 Eh
Sum of electronic and thermal Enthalpies -808.268437 Eh
Sum of electronic and thermal Free Energies -808.335256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9446 -1.8748 -0.7988 2.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7092 -112.3820 -125.1404 8.5035 0.2895 4.7575

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