GENERAL INFO

Title: 000210976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126688
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: -1054.65869042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3304 -3.2464 -0.8555 3.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8639 -129.2247 -154.2254 0.1445 3.2244 0.8177

JOB |

Energies

Energy Value Units
SCF Done: -1054.65868343 Eh
Zero-point correction 0.367253 Eh
Thermal correction to Energy 0.390876 Eh
Thermal correction to Enthalpy 0.391820 Eh
Thermal correction to Gibbs Free Energy 0.311536 Eh
Sum of electronic and zero-point Energies -1054.291431 Eh
Sum of electronic and thermal Energies -1054.267808 Eh
Sum of electronic and thermal Enthalpies -1054.266864 Eh
Sum of electronic and thermal Free Energies -1054.347147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3638 3.2459 0.8034 3.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2857 -129.3146 -154.1745 0.0868 -3.5219 0.0074

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