GENERAL INFO

Title: 000280744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2
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: -955.363393982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0557 -3.8370 -0.7752 4.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4636 -117.8371 -135.2252 11.1173 -16.0516 -6.9799

JOB |

Energies

Energy Value Units
SCF Done: -955.363380161 Eh
Zero-point correction 0.320595 Eh
Thermal correction to Energy 0.339076 Eh
Thermal correction to Enthalpy 0.340021 Eh
Thermal correction to Gibbs Free Energy 0.271983 Eh
Sum of electronic and zero-point Energies -955.042785 Eh
Sum of electronic and thermal Energies -955.024304 Eh
Sum of electronic and thermal Enthalpies -955.023360 Eh
Sum of electronic and thermal Free Energies -955.091398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6855 3.8179 -1.4590 4.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9138 -114.3728 -137.6830 12.0415 13.3965 4.5988

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