GENERAL INFO

Title: 000113808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87417
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: -920.708653507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6108 -3.6298 2.1026 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2491 -124.7937 -134.8375 6.9539 0.3143 -1.0113

JOB |

Energies

Energy Value Units
SCF Done: -920.708632894 Eh
Zero-point correction 0.367207 Eh
Thermal correction to Energy 0.387268 Eh
Thermal correction to Enthalpy 0.388212 Eh
Thermal correction to Gibbs Free Energy 0.314871 Eh
Sum of electronic and zero-point Energies -920.341426 Eh
Sum of electronic and thermal Energies -920.321365 Eh
Sum of electronic and thermal Enthalpies -920.320421 Eh
Sum of electronic and thermal Free Energies -920.393762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5894 3.7697 1.8465 4.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1717 -124.7370 -135.0850 6.9496 -0.7038 0.1909

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