GENERAL INFO

Title: 000232925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2
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: -902.500179620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9091 -2.8940 3.1164 4.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3223 -123.2743 -117.8785 -4.8533 -1.2214 -8.1515

JOB |

Energies

Energy Value Units
SCF Done: -902.500206159 Eh
Zero-point correction 0.343640 Eh
Thermal correction to Energy 0.365124 Eh
Thermal correction to Enthalpy 0.366068 Eh
Thermal correction to Gibbs Free Energy 0.291809 Eh
Sum of electronic and zero-point Energies -902.156566 Eh
Sum of electronic and thermal Energies -902.135082 Eh
Sum of electronic and thermal Enthalpies -902.134138 Eh
Sum of electronic and thermal Free Energies -902.208397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0981 4.1579 -0.1904 4.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6796 -111.7918 -128.8629 2.1121 3.5675 -2.7185

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