GENERAL INFO

Title: 000018236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 3
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: -1054.93283867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0851 0.5638 0.1709 0.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2161 -138.8140 -133.0467 -5.3398 -4.9690 -2.3288

JOB |

Energies

Energy Value Units
SCF Done: -1054.93293376 Eh
Zero-point correction 0.384499 Eh
Thermal correction to Energy 0.407332 Eh
Thermal correction to Enthalpy 0.408277 Eh
Thermal correction to Gibbs Free Energy 0.329655 Eh
Sum of electronic and zero-point Energies -1054.548435 Eh
Sum of electronic and thermal Energies -1054.525601 Eh
Sum of electronic and thermal Enthalpies -1054.524657 Eh
Sum of electronic and thermal Free Energies -1054.603279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1488 0.5678 0.0989 0.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6932 -140.2287 -133.0621 -4.7267 -3.9659 -2.3390

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