GENERAL INFO

Title: 000019125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -982.195004229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0379 0.1676 -1.3709 2.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1763 -131.7348 -141.6342 -2.0552 -0.5870 -5.4191

JOB |

Energies

Energy Value Units
SCF Done: -982.194975004 Eh
Zero-point correction 0.429243 Eh
Thermal correction to Energy 0.449641 Eh
Thermal correction to Enthalpy 0.450585 Eh
Thermal correction to Gibbs Free Energy 0.377499 Eh
Sum of electronic and zero-point Energies -981.765732 Eh
Sum of electronic and thermal Energies -981.745334 Eh
Sum of electronic and thermal Enthalpies -981.744390 Eh
Sum of electronic and thermal Free Energies -981.817476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0830 -0.3048 -1.2768 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3493 -130.4578 -142.9084 -1.7297 1.2362 3.6035

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