GENERAL INFO

Title: 000277254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174021
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: -880.298184964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7236 3.6279 4.1081 6.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1168 -128.0409 -114.0058 -4.7009 3.2358 -9.5957

JOB |

Energies

Energy Value Units
SCF Done: -880.298143431 Eh
Zero-point correction 0.316672 Eh
Thermal correction to Energy 0.335499 Eh
Thermal correction to Enthalpy 0.336443 Eh
Thermal correction to Gibbs Free Energy 0.264556 Eh
Sum of electronic and zero-point Energies -879.981471 Eh
Sum of electronic and thermal Energies -879.962644 Eh
Sum of electronic and thermal Enthalpies -879.961700 Eh
Sum of electronic and thermal Free Energies -880.033587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8778 -5.8247 -0.0779 6.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0063 -126.6878 -111.9533 1.2461 -2.3131 10.0663

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