GENERAL INFO

Title: 000149310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84211
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: -1093.98938779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8016 3.1403 0.0715 3.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7533 -162.0553 -159.3942 -10.6725 6.4703 0.4573

JOB |

Energies

Energy Value Units
SCF Done: -1093.98940374 Eh
Zero-point correction 0.400113 Eh
Thermal correction to Energy 0.423082 Eh
Thermal correction to Enthalpy 0.424026 Eh
Thermal correction to Gibbs Free Energy 0.344826 Eh
Sum of electronic and zero-point Energies -1093.589291 Eh
Sum of electronic and thermal Energies -1093.566322 Eh
Sum of electronic and thermal Enthalpies -1093.565378 Eh
Sum of electronic and thermal Free Energies -1093.644578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2510 3.2322 0.0200 3.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3402 -156.3628 -159.6971 -16.3192 5.8808 -0.2489

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