GENERAL INFO

Title: 000254463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157338
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: -1033.00415827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4491 0.1380 2.8593 2.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9193 -130.8939 -144.6713 12.6038 0.5296 -3.9329

JOB |

Energies

Energy Value Units
SCF Done: -1033.00411176 Eh
Zero-point correction 0.369294 Eh
Thermal correction to Energy 0.390309 Eh
Thermal correction to Enthalpy 0.391253 Eh
Thermal correction to Gibbs Free Energy 0.319373 Eh
Sum of electronic and zero-point Energies -1032.634817 Eh
Sum of electronic and thermal Energies -1032.613803 Eh
Sum of electronic and thermal Enthalpies -1032.612858 Eh
Sum of electronic and thermal Free Energies -1032.684739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 -0.4342 2.8217 2.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2522 -133.5913 -143.9215 10.5939 -0.8730 4.5775

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