GENERAL INFO

Title: 000053620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 1
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: -919.503663334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4030 -5.2792 -0.3497 5.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2467 -128.0206 -132.9086 18.3123 -4.5767 8.8924

JOB |

Energies

Energy Value Units
SCF Done: -919.503712519 Eh
Zero-point correction 0.342733 Eh
Thermal correction to Energy 0.362447 Eh
Thermal correction to Enthalpy 0.363391 Eh
Thermal correction to Gibbs Free Energy 0.293942 Eh
Sum of electronic and zero-point Energies -919.160980 Eh
Sum of electronic and thermal Energies -919.141266 Eh
Sum of electronic and thermal Enthalpies -919.140322 Eh
Sum of electronic and thermal Free Energies -919.209770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6651 -5.1990 0.3929 5.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1663 -130.3661 -132.5012 -16.7543 -4.5123 -8.5774

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