GENERAL INFO

Title: 000263410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO
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: -979.553301662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2425 2.1370 4.0335 5.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3930 -168.7125 -136.2315 10.3587 5.4882 -11.5341

JOB |

Energies

Energy Value Units
SCF Done: -979.553253296 Eh
Zero-point correction 0.366315 Eh
Thermal correction to Energy 0.387655 Eh
Thermal correction to Enthalpy 0.388599 Eh
Thermal correction to Gibbs Free Energy 0.313333 Eh
Sum of electronic and zero-point Energies -979.186938 Eh
Sum of electronic and thermal Energies -979.165598 Eh
Sum of electronic and thermal Enthalpies -979.164654 Eh
Sum of electronic and thermal Free Energies -979.239920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2913 -1.7340 4.1952 5.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8802 -166.0094 -138.6394 10.8790 -6.7704 13.9627

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