GENERAL INFO

Title: 000263316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2
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: -843.137498775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6417 4.1406 1.3833 5.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8843 -132.5225 -125.7749 18.1443 -7.1005 -4.8815

JOB |

Energies

Energy Value Units
SCF Done: -843.137483301 Eh
Zero-point correction 0.313551 Eh
Thermal correction to Energy 0.333559 Eh
Thermal correction to Enthalpy 0.334503 Eh
Thermal correction to Gibbs Free Energy 0.261613 Eh
Sum of electronic and zero-point Energies -842.823932 Eh
Sum of electronic and thermal Energies -842.803925 Eh
Sum of electronic and thermal Enthalpies -842.802980 Eh
Sum of electronic and thermal Free Energies -842.875870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0328 4.6751 -1.1280 5.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3868 -138.2396 -126.0790 -17.2214 -8.2300 2.9211

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