GENERAL INFO

Title: 000295031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185803
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: -918.371259628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2873 -4.3551 -0.5193 4.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9760 -118.3401 -137.9390 -5.0450 -0.8394 3.5101

JOB |

Energies

Energy Value Units
SCF Done: -918.371264822 Eh
Zero-point correction 0.322886 Eh
Thermal correction to Energy 0.342075 Eh
Thermal correction to Enthalpy 0.343019 Eh
Thermal correction to Gibbs Free Energy 0.272936 Eh
Sum of electronic and zero-point Energies -918.048379 Eh
Sum of electronic and thermal Energies -918.029190 Eh
Sum of electronic and thermal Enthalpies -918.028245 Eh
Sum of electronic and thermal Free Energies -918.098328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2910 4.3792 -0.2376 4.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9250 -118.4450 -138.3360 -4.6975 0.1080 -1.9927

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