GENERAL INFO

Title: 000188450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 2
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: -1013.12848026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4684 -0.1467 1.4549 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7918 -145.8296 -136.3421 -0.4208 -2.4768 4.6563

JOB |

Energies

Energy Value Units
SCF Done: -1013.12845055 Eh
Zero-point correction 0.385142 Eh
Thermal correction to Energy 0.404630 Eh
Thermal correction to Enthalpy 0.405575 Eh
Thermal correction to Gibbs Free Energy 0.335621 Eh
Sum of electronic and zero-point Energies -1012.743309 Eh
Sum of electronic and thermal Energies -1012.723820 Eh
Sum of electronic and thermal Enthalpies -1012.722876 Eh
Sum of electronic and thermal Free Energies -1012.792829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4502 -0.1405 -1.4860 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7658 -143.9235 -138.3308 0.5449 1.8745 5.9883

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