GENERAL INFO

Title: 000258246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O3
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: -1032.87653145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2075 -2.0523 -5.3475 5.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0277 -139.9306 -138.6234 -9.6344 -6.1160 14.1136

JOB |

Energies

Energy Value Units
SCF Done: -1032.87647518 Eh
Zero-point correction 0.366096 Eh
Thermal correction to Energy 0.389190 Eh
Thermal correction to Enthalpy 0.390134 Eh
Thermal correction to Gibbs Free Energy 0.308952 Eh
Sum of electronic and zero-point Energies -1032.510380 Eh
Sum of electronic and thermal Energies -1032.487285 Eh
Sum of electronic and thermal Enthalpies -1032.486341 Eh
Sum of electronic and thermal Free Energies -1032.567523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2936 2.1302 -5.2962 5.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1571 -141.1085 -139.5516 -7.9191 7.2223 -13.8008

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