GENERAL INFO

Title: 000207127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -903.676027920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 0.2126 -0.5492 0.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1688 -126.8037 -113.5504 7.0514 -0.9084 -6.8830

JOB |

Energies

Energy Value Units
SCF Done: -903.676003894 Eh
Zero-point correction 0.367183 Eh
Thermal correction to Energy 0.387925 Eh
Thermal correction to Enthalpy 0.388869 Eh
Thermal correction to Gibbs Free Energy 0.316274 Eh
Sum of electronic and zero-point Energies -903.308821 Eh
Sum of electronic and thermal Energies -903.288079 Eh
Sum of electronic and thermal Enthalpies -903.287135 Eh
Sum of electronic and thermal Free Energies -903.359730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2712 0.2711 -0.5491 0.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6683 -129.6030 -113.2794 4.6801 -2.4866 -6.3963

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