GENERAL INFO

Title: 000270367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173086
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: -956.597155073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0746 3.2802 3.7911 7.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6452 -134.0708 -131.0375 -3.1575 0.8269 -6.2720

JOB |

Energies

Energy Value Units
SCF Done: -956.597153475 Eh
Zero-point correction 0.340706 Eh
Thermal correction to Energy 0.362269 Eh
Thermal correction to Enthalpy 0.363213 Eh
Thermal correction to Gibbs Free Energy 0.285821 Eh
Sum of electronic and zero-point Energies -956.256448 Eh
Sum of electronic and thermal Energies -956.234884 Eh
Sum of electronic and thermal Enthalpies -956.233940 Eh
Sum of electronic and thermal Free Energies -956.311332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3116 4.7106 -0.0239 7.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1417 -138.8101 -125.6030 -1.6567 2.1092 2.8909

Report data Creative Commons License
This HTML file Creative Commons License