GENERAL INFO

Title: 000149306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1094.00308632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2074 -1.9889 1.2538 3.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9331 -134.6068 -160.9174 6.8414 -1.7528 -6.6065

JOB |

Energies

Energy Value Units
SCF Done: -1094.00309036 Eh
Zero-point correction 0.401072 Eh
Thermal correction to Energy 0.423775 Eh
Thermal correction to Enthalpy 0.424719 Eh
Thermal correction to Gibbs Free Energy 0.348513 Eh
Sum of electronic and zero-point Energies -1093.602018 Eh
Sum of electronic and thermal Energies -1093.579315 Eh
Sum of electronic and thermal Enthalpies -1093.578371 Eh
Sum of electronic and thermal Free Energies -1093.654577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0329 -2.2821 1.1858 3.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1743 -136.1411 -161.0495 8.4188 -2.0213 -6.1010

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