GENERAL INFO

Title: 000254880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.47081929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3451 0.4777 1.3022 3.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4653 -137.8921 -149.3960 -5.4726 -14.6041 1.3100

JOB |

Energies

Energy Value Units
SCF Done: -1059.47078220 Eh
Zero-point correction 0.461874 Eh
Thermal correction to Energy 0.484718 Eh
Thermal correction to Enthalpy 0.485662 Eh
Thermal correction to Gibbs Free Energy 0.411315 Eh
Sum of electronic and zero-point Energies -1059.008908 Eh
Sum of electronic and thermal Energies -1058.986064 Eh
Sum of electronic and thermal Enthalpies -1058.985120 Eh
Sum of electronic and thermal Free Energies -1059.059468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3654 -0.4502 -1.2595 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8708 -137.9853 -149.6912 5.6483 15.6192 1.2552

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