GENERAL INFO

Title: 000213554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O
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: -880.258636070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2563 0.7887 0.2087 1.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1020 -117.7976 -118.2578 -0.4142 -1.9254 3.2129

JOB |

Energies

Energy Value Units
SCF Done: -880.258671332 Eh
Zero-point correction 0.316475 Eh
Thermal correction to Energy 0.334729 Eh
Thermal correction to Enthalpy 0.335673 Eh
Thermal correction to Gibbs Free Energy 0.267542 Eh
Sum of electronic and zero-point Energies -879.942196 Eh
Sum of electronic and thermal Energies -879.923943 Eh
Sum of electronic and thermal Enthalpies -879.922999 Eh
Sum of electronic and thermal Free Energies -879.991129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2387 0.8408 -0.0390 1.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3200 -116.2954 -119.8618 0.8225 -1.4609 -2.6328

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