GENERAL INFO

Title: 000211483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO
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: -984.348376094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1535 0.6929 -0.3702 0.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1114 -126.2532 -149.5372 -9.2874 -5.6495 4.5421

JOB |

Energies

Energy Value Units
SCF Done: -984.348384653 Eh
Zero-point correction 0.455253 Eh
Thermal correction to Energy 0.479092 Eh
Thermal correction to Enthalpy 0.480036 Eh
Thermal correction to Gibbs Free Energy 0.400162 Eh
Sum of electronic and zero-point Energies -983.893132 Eh
Sum of electronic and thermal Energies -983.869293 Eh
Sum of electronic and thermal Enthalpies -983.868349 Eh
Sum of electronic and thermal Free Energies -983.948223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 -0.6708 0.4078 0.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7114 -126.0429 -150.1021 9.8226 5.1481 3.0792

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