GENERAL INFO

Title: 000028386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -940.561243297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7762 -1.2715 -1.7161 3.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7341 -121.0952 -133.3119 -11.9736 -3.3957 -1.7734

JOB |

Energies

Energy Value Units
SCF Done: -940.561303340 Eh
Zero-point correction 0.352684 Eh
Thermal correction to Energy 0.372348 Eh
Thermal correction to Enthalpy 0.373292 Eh
Thermal correction to Gibbs Free Energy 0.304451 Eh
Sum of electronic and zero-point Energies -940.208619 Eh
Sum of electronic and thermal Energies -940.188955 Eh
Sum of electronic and thermal Enthalpies -940.188011 Eh
Sum of electronic and thermal Free Energies -940.256852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1629 0.3346 1.4671 3.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1620 -111.5982 -132.7596 4.0157 -3.8969 -0.8786

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