GENERAL INFO

Title: 000201476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 1
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: -942.621806481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0541 0.2189 -0.6768 0.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9345 -130.6465 -130.7700 -11.4219 -0.1144 -1.8054

JOB |

Energies

Energy Value Units
SCF Done: -942.621750774 Eh
Zero-point correction 0.381898 Eh
Thermal correction to Energy 0.401905 Eh
Thermal correction to Enthalpy 0.402849 Eh
Thermal correction to Gibbs Free Energy 0.329256 Eh
Sum of electronic and zero-point Energies -942.239852 Eh
Sum of electronic and thermal Energies -942.219846 Eh
Sum of electronic and thermal Enthalpies -942.218902 Eh
Sum of electronic and thermal Free Energies -942.292495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0677 -0.6104 0.3634 0.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9366 -128.8210 -132.7786 8.7556 7.3149 -0.1511

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