GENERAL INFO

Title: 000288847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183832
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: -980.807975235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0492 -2.5856 -0.4644 2.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7669 -141.7607 -142.6290 -1.1632 -6.4588 0.0505

JOB |

Energies

Energy Value Units
SCF Done: -980.807950991 Eh
Zero-point correction 0.390900 Eh
Thermal correction to Energy 0.412116 Eh
Thermal correction to Enthalpy 0.413060 Eh
Thermal correction to Gibbs Free Energy 0.339623 Eh
Sum of electronic and zero-point Energies -980.417051 Eh
Sum of electronic and thermal Energies -980.395835 Eh
Sum of electronic and thermal Enthalpies -980.394891 Eh
Sum of electronic and thermal Free Energies -980.468328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7725 2.6641 0.5529 2.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3492 -141.6315 -143.2658 -0.8271 5.5511 -0.7313

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