GENERAL INFO

Title: 000023442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1053.75476869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7336 1.0116 0.1263 1.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3228 -117.3307 -147.5291 1.7645 -1.2529 -5.7368

JOB |

Energies

Energy Value Units
SCF Done: -1053.75471736 Eh
Zero-point correction 0.362299 Eh
Thermal correction to Energy 0.384280 Eh
Thermal correction to Enthalpy 0.385224 Eh
Thermal correction to Gibbs Free Energy 0.313187 Eh
Sum of electronic and zero-point Energies -1053.392419 Eh
Sum of electronic and thermal Energies -1053.370437 Eh
Sum of electronic and thermal Enthalpies -1053.369493 Eh
Sum of electronic and thermal Free Energies -1053.441530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6921 -1.0332 -0.1752 1.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6269 -116.5093 -148.1296 -1.3040 1.9067 -3.5748

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