GENERAL INFO

Title: 000214434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O
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: -935.490129969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3318 -0.1297 0.2869 1.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6121 -116.7499 -131.6581 -5.4084 -0.0165 -5.1731

JOB |

Energies

Energy Value Units
SCF Done: -935.490115182 Eh
Zero-point correction 0.330144 Eh
Thermal correction to Energy 0.350381 Eh
Thermal correction to Enthalpy 0.351325 Eh
Thermal correction to Gibbs Free Energy 0.276408 Eh
Sum of electronic and zero-point Energies -935.159971 Eh
Sum of electronic and thermal Energies -935.139735 Eh
Sum of electronic and thermal Enthalpies -935.138790 Eh
Sum of electronic and thermal Free Energies -935.213707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2539 0.4472 0.3195 1.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3076 -119.5878 -131.2975 -4.7318 -0.8861 5.3957

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