GENERAL INFO

Title: 000249979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO
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: -980.777232115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4639 -1.6533 0.4424 3.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4147 -134.4013 -134.9528 -2.8193 -5.8434 3.9538

JOB |

Energies

Energy Value Units
SCF Done: -980.777220114 Eh
Zero-point correction 0.388755 Eh
Thermal correction to Energy 0.409937 Eh
Thermal correction to Enthalpy 0.410881 Eh
Thermal correction to Gibbs Free Energy 0.338811 Eh
Sum of electronic and zero-point Energies -980.388465 Eh
Sum of electronic and thermal Energies -980.367283 Eh
Sum of electronic and thermal Enthalpies -980.366339 Eh
Sum of electronic and thermal Free Energies -980.438409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7613 -0.1213 -0.8751 3.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5873 -134.7570 -136.9932 2.0804 5.3098 0.7862

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