GENERAL INFO

Title: 000202716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 1
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: -828.551771862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0407 2.0210 -0.3949 2.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4941 -115.2622 -114.9935 1.4680 -1.5640 -1.1681

JOB |

Energies

Energy Value Units
SCF Done: -828.551782411 Eh
Zero-point correction 0.364200 Eh
Thermal correction to Energy 0.384277 Eh
Thermal correction to Enthalpy 0.385221 Eh
Thermal correction to Gibbs Free Energy 0.314072 Eh
Sum of electronic and zero-point Energies -828.187583 Eh
Sum of electronic and thermal Energies -828.167505 Eh
Sum of electronic and thermal Enthalpies -828.166561 Eh
Sum of electronic and thermal Free Energies -828.237710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0642 -2.0056 -0.4102 2.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0176 -115.7652 -115.0508 1.6812 1.6861 1.0492

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