GENERAL INFO

Title: 000256434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162822
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: -956.647841061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0365 -0.5019 -0.0359 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3226 -119.3752 -135.4228 -9.7243 -0.2535 0.6070

JOB |

Energies

Energy Value Units
SCF Done: -956.647845837 Eh
Zero-point correction 0.341946 Eh
Thermal correction to Energy 0.362991 Eh
Thermal correction to Enthalpy 0.363935 Eh
Thermal correction to Gibbs Free Energy 0.290375 Eh
Sum of electronic and zero-point Energies -956.305900 Eh
Sum of electronic and thermal Energies -956.284855 Eh
Sum of electronic and thermal Enthalpies -956.283911 Eh
Sum of electronic and thermal Free Energies -956.357471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0361 0.5043 0.0072 2.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9877 -119.2993 -135.4460 9.5261 0.0553 -0.0585

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