GENERAL INFO

Title: 000247968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O
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: -882.628030683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6352 -0.5983 1.5296 1.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5288 -116.5100 -112.6660 -9.4924 3.1898 1.0038

JOB |

Energies

Energy Value Units
SCF Done: -882.627983752 Eh
Zero-point correction 0.361668 Eh
Thermal correction to Energy 0.380722 Eh
Thermal correction to Enthalpy 0.381666 Eh
Thermal correction to Gibbs Free Energy 0.311696 Eh
Sum of electronic and zero-point Energies -882.266316 Eh
Sum of electronic and thermal Energies -882.247262 Eh
Sum of electronic and thermal Enthalpies -882.246318 Eh
Sum of electronic and thermal Free Energies -882.316288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5856 -0.5701 1.5596 1.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5212 -116.0407 -113.0125 -9.1475 3.7904 1.1699

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