GENERAL INFO

Title: 000281803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O3
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: -1030.62863680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0147 -4.6572 -3.0095 5.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7329 -129.6514 -129.1596 4.3927 0.5964 9.9386

JOB |

Energies

Energy Value Units
SCF Done: -1030.62864347 Eh
Zero-point correction 0.323984 Eh
Thermal correction to Energy 0.344453 Eh
Thermal correction to Enthalpy 0.345397 Eh
Thermal correction to Gibbs Free Energy 0.272271 Eh
Sum of electronic and zero-point Energies -1030.304659 Eh
Sum of electronic and thermal Energies -1030.284191 Eh
Sum of electronic and thermal Enthalpies -1030.283246 Eh
Sum of electronic and thermal Free Energies -1030.356373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5567 5.5171 -0.0222 5.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1352 -121.9724 -138.4534 -2.4894 1.1955 3.9470

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