GENERAL INFO

Title: 000273590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170457
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: -918.319668666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9968 -0.5219 1.2085 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8962 -117.9828 -119.7799 -0.8386 1.7757 1.5160

JOB |

Energies

Energy Value Units
SCF Done: -918.319641730 Eh
Zero-point correction 0.322355 Eh
Thermal correction to Energy 0.341141 Eh
Thermal correction to Enthalpy 0.342086 Eh
Thermal correction to Gibbs Free Energy 0.272915 Eh
Sum of electronic and zero-point Energies -917.997287 Eh
Sum of electronic and thermal Energies -917.978500 Eh
Sum of electronic and thermal Enthalpies -917.977556 Eh
Sum of electronic and thermal Free Energies -918.046726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9529 -0.6770 1.2041 2.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0827 -117.9681 -119.7900 -0.6607 1.7489 1.4759

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