GENERAL INFO

Title: 000058276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -806.298648103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2637 -2.1294 0.3020 3.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0660 -109.5990 -109.1295 7.8910 -4.8975 -4.4545

JOB |

Energies

Energy Value Units
SCF Done: -806.298672392 Eh
Zero-point correction 0.333792 Eh
Thermal correction to Energy 0.352065 Eh
Thermal correction to Enthalpy 0.353010 Eh
Thermal correction to Gibbs Free Energy 0.286126 Eh
Sum of electronic and zero-point Energies -805.964880 Eh
Sum of electronic and thermal Energies -805.946607 Eh
Sum of electronic and thermal Enthalpies -805.945663 Eh
Sum of electronic and thermal Free Energies -806.012546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1062 -0.1004 -0.3017 3.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7090 -116.7382 -109.1218 0.4948 6.6207 0.1378

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