GENERAL INFO

Title: 000173270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105644
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: -903.696890949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0324 -0.0772 0.1747 4.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2120 -110.9549 -126.5095 -5.6210 3.9465 3.3602

JOB |

Energies

Energy Value Units
SCF Done: -903.696905016 Eh
Zero-point correction 0.369118 Eh
Thermal correction to Energy 0.390028 Eh
Thermal correction to Enthalpy 0.390972 Eh
Thermal correction to Gibbs Free Energy 0.317116 Eh
Sum of electronic and zero-point Energies -903.327787 Eh
Sum of electronic and thermal Energies -903.306877 Eh
Sum of electronic and thermal Enthalpies -903.305933 Eh
Sum of electronic and thermal Free Energies -903.379789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0365 0.0149 0.0205 4.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4141 -113.0300 -123.9597 -6.4359 -2.2715 -6.2696

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