GENERAL INFO

Title: 000257825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O2
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: -956.663973704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 7.3323 -0.0449 7.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5895 -129.8386 -135.9538 0.0319 2.4092 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -956.663969317 Eh
Zero-point correction 0.341167 Eh
Thermal correction to Energy 0.362816 Eh
Thermal correction to Enthalpy 0.363761 Eh
Thermal correction to Gibbs Free Energy 0.285314 Eh
Sum of electronic and zero-point Energies -956.322802 Eh
Sum of electronic and thermal Energies -956.301153 Eh
Sum of electronic and thermal Enthalpies -956.300209 Eh
Sum of electronic and thermal Free Energies -956.378656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 7.3324 0.0008 7.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5647 -129.6629 -135.9795 -0.0139 2.1859 0.0029

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