GENERAL INFO

Title: 000295007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185829
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: -918.377887247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5921 -3.8571 -0.2367 3.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5274 -114.7071 -138.0594 -1.9890 -0.1898 1.8305

JOB |

Energies

Energy Value Units
SCF Done: -918.377860174 Eh
Zero-point correction 0.321543 Eh
Thermal correction to Energy 0.340437 Eh
Thermal correction to Enthalpy 0.341381 Eh
Thermal correction to Gibbs Free Energy 0.273032 Eh
Sum of electronic and zero-point Energies -918.056318 Eh
Sum of electronic and thermal Energies -918.037423 Eh
Sum of electronic and thermal Enthalpies -918.036479 Eh
Sum of electronic and thermal Free Energies -918.104829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6696 3.8513 -0.0526 3.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4683 -114.5047 -138.2025 1.6160 -0.0022 0.1090

Report data Creative Commons License
This HTML file Creative Commons License