GENERAL INFO

Title: 000040598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.723395929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2946 -3.6155 0.0650 3.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2279 -129.5565 -129.4945 -13.5731 -6.7143 -0.7260

JOB |

Energies

Energy Value Units
SCF Done: -920.723381859 Eh
Zero-point correction 0.368699 Eh
Thermal correction to Energy 0.388022 Eh
Thermal correction to Enthalpy 0.388966 Eh
Thermal correction to Gibbs Free Energy 0.318167 Eh
Sum of electronic and zero-point Energies -920.354683 Eh
Sum of electronic and thermal Energies -920.335360 Eh
Sum of electronic and thermal Enthalpies -920.334416 Eh
Sum of electronic and thermal Free Energies -920.405215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3519 3.5917 -0.1494 3.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5924 -128.8186 -129.5725 13.7628 6.3915 -0.8756

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