GENERAL INFO

Title: 000226497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143956
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: -956.618804986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3674 0.0202 -2.3374 9.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2602 -133.5007 -122.2468 -2.2351 13.3835 2.7433

JOB |

Energies

Energy Value Units
SCF Done: -956.618789068 Eh
Zero-point correction 0.340485 Eh
Thermal correction to Energy 0.361615 Eh
Thermal correction to Enthalpy 0.362559 Eh
Thermal correction to Gibbs Free Energy 0.288348 Eh
Sum of electronic and zero-point Energies -956.278304 Eh
Sum of electronic and thermal Energies -956.257174 Eh
Sum of electronic and thermal Enthalpies -956.256230 Eh
Sum of electronic and thermal Free Energies -956.330441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3925 -1.9165 1.1401 9.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7177 -121.6310 -133.8162 -11.3595 7.7913 -2.6050

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