GENERAL INFO

Title: 000286390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178494
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: -880.275750761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5784 -0.8739 0.4956 3.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5091 -108.7879 -129.5485 4.5363 -13.0411 1.0179

JOB |

Energies

Energy Value Units
SCF Done: -880.275813147 Eh
Zero-point correction 0.316781 Eh
Thermal correction to Energy 0.335135 Eh
Thermal correction to Enthalpy 0.336079 Eh
Thermal correction to Gibbs Free Energy 0.269098 Eh
Sum of electronic and zero-point Energies -879.959032 Eh
Sum of electronic and thermal Energies -879.940679 Eh
Sum of electronic and thermal Enthalpies -879.939734 Eh
Sum of electronic and thermal Free Energies -880.006715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5382 1.0646 -0.4045 3.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8884 -110.9682 -128.5513 -7.2576 10.3520 6.6019

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