GENERAL INFO

Title: 000218147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O
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: -919.512658443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4582 -1.1065 3.9436 4.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7478 -126.3618 -118.6956 2.4649 -6.4930 -4.4522

JOB |

Energies

Energy Value Units
SCF Done: -919.512705870 Eh
Zero-point correction 0.343971 Eh
Thermal correction to Energy 0.363772 Eh
Thermal correction to Enthalpy 0.364717 Eh
Thermal correction to Gibbs Free Energy 0.293709 Eh
Sum of electronic and zero-point Energies -919.168735 Eh
Sum of electronic and thermal Energies -919.148933 Eh
Sum of electronic and thermal Enthalpies -919.147989 Eh
Sum of electronic and thermal Free Energies -919.218997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1537 -1.0375 4.0613 4.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5133 -126.3147 -117.8219 2.1385 -6.9974 -4.8285

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