GENERAL INFO

Title: 000254461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157361
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: -1033.00621566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 -1.8730 -2.1279 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0492 -133.4723 -142.2599 8.8273 -7.9637 -5.7367

JOB |

Energies

Energy Value Units
SCF Done: -1033.00621070 Eh
Zero-point correction 0.369071 Eh
Thermal correction to Energy 0.391127 Eh
Thermal correction to Enthalpy 0.392071 Eh
Thermal correction to Gibbs Free Energy 0.316333 Eh
Sum of electronic and zero-point Energies -1032.637140 Eh
Sum of electronic and thermal Energies -1032.615084 Eh
Sum of electronic and thermal Enthalpies -1032.614140 Eh
Sum of electronic and thermal Free Energies -1032.689878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3063 -0.3589 2.8246 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6530 -135.1622 -143.1428 -7.9327 -1.7418 4.7239

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