GENERAL INFO

Title: 000024184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -844.374260155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1137 -2.2419 -0.9430 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3224 -111.6616 -124.4823 -10.8661 -2.6824 2.7724

JOB |

Energies

Energy Value Units
SCF Done: -844.374221517 Eh
Zero-point correction 0.343117 Eh
Thermal correction to Energy 0.360232 Eh
Thermal correction to Enthalpy 0.361176 Eh
Thermal correction to Gibbs Free Energy 0.296941 Eh
Sum of electronic and zero-point Energies -844.031104 Eh
Sum of electronic and thermal Energies -844.013989 Eh
Sum of electronic and thermal Enthalpies -844.013045 Eh
Sum of electronic and thermal Free Energies -844.077281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0773 2.3213 0.7305 2.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8887 -111.9728 -124.7775 11.3623 1.7731 1.7892

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