GENERAL INFO

Title: 000058202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 2
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: -983.380231211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1281 0.6202 -0.6313 1.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1585 -140.8099 -131.8259 5.2785 -5.0093 0.3729

JOB |

Energies

Energy Value Units
SCF Done: -983.380238232 Eh
Zero-point correction 0.452635 Eh
Thermal correction to Energy 0.473797 Eh
Thermal correction to Enthalpy 0.474741 Eh
Thermal correction to Gibbs Free Energy 0.402554 Eh
Sum of electronic and zero-point Energies -982.927603 Eh
Sum of electronic and thermal Energies -982.906442 Eh
Sum of electronic and thermal Enthalpies -982.905497 Eh
Sum of electronic and thermal Free Energies -982.977684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0627 0.6939 -0.6653 1.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4177 -139.3042 -132.0769 6.0665 -5.4954 0.5015

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