GENERAL INFO

Title: 000037693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25351
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: -920.716194865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6611 -2.9517 0.5209 3.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0258 -132.3573 -128.6969 -2.5515 -0.0911 -2.0458

JOB |

Energies

Energy Value Units
SCF Done: -920.716040871 Eh
Zero-point correction 0.364917 Eh
Thermal correction to Energy 0.385895 Eh
Thermal correction to Enthalpy 0.386839 Eh
Thermal correction to Gibbs Free Energy 0.311756 Eh
Sum of electronic and zero-point Energies -920.351124 Eh
Sum of electronic and thermal Energies -920.330146 Eh
Sum of electronic and thermal Enthalpies -920.329202 Eh
Sum of electronic and thermal Free Energies -920.404285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6190 3.0134 0.2121 3.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6371 -130.9004 -130.0156 2.1561 0.1595 -2.7313

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