GENERAL INFO

Title: 000268987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O2
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: -993.529529188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4504 3.6836 6.9716 8.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9575 -137.1936 -137.8322 -21.4115 25.3685 -2.3248

JOB |

Energies

Energy Value Units
SCF Done: -993.529474014 Eh
Zero-point correction 0.325675 Eh
Thermal correction to Energy 0.346532 Eh
Thermal correction to Enthalpy 0.347476 Eh
Thermal correction to Gibbs Free Energy 0.272437 Eh
Sum of electronic and zero-point Energies -993.203799 Eh
Sum of electronic and thermal Energies -993.182942 Eh
Sum of electronic and thermal Enthalpies -993.181998 Eh
Sum of electronic and thermal Free Energies -993.257037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9824 2.2399 -7.4384 8.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6537 -133.1221 -139.8704 34.3276 -5.6220 -1.5853

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