GENERAL INFO

Title: 000230362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O
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: -881.434026640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9373 0.6988 0.8350 1.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4091 -114.6470 -119.9793 2.0214 -6.1791 0.5599

JOB |

Energies

Energy Value Units
SCF Done: -881.433970232 Eh
Zero-point correction 0.340085 Eh
Thermal correction to Energy 0.357532 Eh
Thermal correction to Enthalpy 0.358476 Eh
Thermal correction to Gibbs Free Energy 0.294777 Eh
Sum of electronic and zero-point Energies -881.093885 Eh
Sum of electronic and thermal Energies -881.076438 Eh
Sum of electronic and thermal Enthalpies -881.075494 Eh
Sum of electronic and thermal Free Energies -881.139193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1303 -0.2769 0.8419 1.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2950 -113.9120 -120.1032 -0.2420 5.8757 1.4977

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