GENERAL INFO

Title: 000255511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156468
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: -980.762861075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4183 -0.0185 1.1936 2.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6305 -133.1864 -136.9811 2.5270 0.1229 0.5783

JOB |

Energies

Energy Value Units
SCF Done: -980.762952018 Eh
Zero-point correction 0.387201 Eh
Thermal correction to Energy 0.408436 Eh
Thermal correction to Enthalpy 0.409380 Eh
Thermal correction to Gibbs Free Energy 0.336433 Eh
Sum of electronic and zero-point Energies -980.375751 Eh
Sum of electronic and thermal Energies -980.354516 Eh
Sum of electronic and thermal Enthalpies -980.353572 Eh
Sum of electronic and thermal Free Energies -980.426519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4733 0.2549 1.0462 2.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5522 -132.9650 -136.9859 2.5598 -0.2559 -0.6318

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