GENERAL INFO

Title: 000296891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O
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: -918.246047452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1327 -0.2180 -3.1281 3.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6884 -139.1966 -126.9692 -1.5166 2.3883 17.1199

JOB |

Energies

Energy Value Units
SCF Done: -918.245930758 Eh
Zero-point correction 0.320700 Eh
Thermal correction to Energy 0.338960 Eh
Thermal correction to Enthalpy 0.339904 Eh
Thermal correction to Gibbs Free Energy 0.274546 Eh
Sum of electronic and zero-point Energies -917.925231 Eh
Sum of electronic and thermal Energies -917.906971 Eh
Sum of electronic and thermal Enthalpies -917.906027 Eh
Sum of electronic and thermal Free Energies -917.971385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 1.1752 -2.8893 3.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5048 -128.0042 -139.0534 1.0722 0.1554 -17.3353

Report data Creative Commons License
This HTML file Creative Commons License