GENERAL INFO

Title: 000124520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3
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: -860.387931800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5678 -2.7945 0.8294 3.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1643 -118.6532 -123.4567 -8.0095 5.3748 -5.2329

JOB |

Energies

Energy Value Units
SCF Done: -860.387890843 Eh
Zero-point correction 0.328523 Eh
Thermal correction to Energy 0.346644 Eh
Thermal correction to Enthalpy 0.347588 Eh
Thermal correction to Gibbs Free Energy 0.280793 Eh
Sum of electronic and zero-point Energies -860.059368 Eh
Sum of electronic and thermal Energies -860.041247 Eh
Sum of electronic and thermal Enthalpies -860.040302 Eh
Sum of electronic and thermal Free Energies -860.107098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4314 -3.0197 -0.2450 3.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9821 -116.0545 -125.3268 9.2674 3.6595 4.0611

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