GENERAL INFO

Title: 000013101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10272
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: -808.711331563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2923 -1.0535 -0.0251 3.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9279 -112.4753 -125.8935 -3.8736 0.2201 -5.0364

JOB |

Energies

Energy Value Units
SCF Done: -808.711295095 Eh
Zero-point correction 0.376959 Eh
Thermal correction to Energy 0.397330 Eh
Thermal correction to Enthalpy 0.398274 Eh
Thermal correction to Gibbs Free Energy 0.325892 Eh
Sum of electronic and zero-point Energies -808.334337 Eh
Sum of electronic and thermal Energies -808.313965 Eh
Sum of electronic and thermal Enthalpies -808.313021 Eh
Sum of electronic and thermal Free Energies -808.385403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2729 -1.1046 -0.1263 3.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2184 -114.0183 -124.4492 3.9592 0.6720 6.5239

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