GENERAL INFO

Title: 000224431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131020
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: -956.544335271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 1.3888 0.0062 1.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9918 -125.7039 -113.8206 0.0317 -20.9038 0.0419

JOB |

Energies

Energy Value Units
SCF Done: -956.544267704 Eh
Zero-point correction 0.338907 Eh
Thermal correction to Energy 0.360195 Eh
Thermal correction to Enthalpy 0.361139 Eh
Thermal correction to Gibbs Free Energy 0.284733 Eh
Sum of electronic and zero-point Energies -956.205361 Eh
Sum of electronic and thermal Energies -956.184073 Eh
Sum of electronic and thermal Enthalpies -956.183129 Eh
Sum of electronic and thermal Free Energies -956.259535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.3890 -0.0007 1.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6885 -126.0271 -117.1263 0.0094 20.5748 0.0169

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