GENERAL INFO

Title: 000218134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO
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: -904.652700998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2971 -1.6836 -1.0406 2.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0289 -128.3270 -129.6520 -0.6834 0.6118 -1.3556

JOB |

Energies

Energy Value Units
SCF Done: -904.652736206 Eh
Zero-point correction 0.378214 Eh
Thermal correction to Energy 0.398355 Eh
Thermal correction to Enthalpy 0.399299 Eh
Thermal correction to Gibbs Free Energy 0.327997 Eh
Sum of electronic and zero-point Energies -904.274523 Eh
Sum of electronic and thermal Energies -904.254381 Eh
Sum of electronic and thermal Enthalpies -904.253437 Eh
Sum of electronic and thermal Free Energies -904.324740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2362 1.6937 1.0391 2.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9460 -128.2473 -129.6940 1.0702 0.1809 -1.3341

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