GENERAL INFO

Title: 000234672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138023
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: -1032.97952222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9339 -3.1703 0.0373 4.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9805 -119.7540 -143.4407 22.4233 -1.0472 -1.0333

JOB |

Energies

Energy Value Units
SCF Done: -1032.97953103 Eh
Zero-point correction 0.366523 Eh
Thermal correction to Energy 0.390022 Eh
Thermal correction to Enthalpy 0.390966 Eh
Thermal correction to Gibbs Free Energy 0.312098 Eh
Sum of electronic and zero-point Energies -1032.613008 Eh
Sum of electronic and thermal Energies -1032.589509 Eh
Sum of electronic and thermal Enthalpies -1032.588565 Eh
Sum of electronic and thermal Free Energies -1032.667433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0999 3.0079 0.0713 4.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8595 -122.1837 -143.4681 -22.3706 -0.2465 0.0528

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