GENERAL INFO

Title: 000271905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO2
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: -1054.75253459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3272 2.2953 -1.2615 2.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6070 -137.1460 -145.3232 0.9764 -2.3386 -1.5431

JOB |

Energies

Energy Value Units
SCF Done: -1054.75247757 Eh
Zero-point correction 0.369091 Eh
Thermal correction to Energy 0.390929 Eh
Thermal correction to Enthalpy 0.391873 Eh
Thermal correction to Gibbs Free Energy 0.315276 Eh
Sum of electronic and zero-point Energies -1054.383387 Eh
Sum of electronic and thermal Energies -1054.361549 Eh
Sum of electronic and thermal Enthalpies -1054.360604 Eh
Sum of electronic and thermal Free Energies -1054.437202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 2.6273 0.2421 2.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0233 -136.0940 -145.1613 -3.1652 -2.0062 -1.8421

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