GENERAL INFO

Title: 000065600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 1
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: -904.649904190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4076 0.0334 1.1004 1.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6403 -126.3727 -123.5837 -6.7212 0.4116 1.7637

JOB |

Energies

Energy Value Units
SCF Done: -904.649925158 Eh
Zero-point correction 0.380892 Eh
Thermal correction to Energy 0.399537 Eh
Thermal correction to Enthalpy 0.400481 Eh
Thermal correction to Gibbs Free Energy 0.333063 Eh
Sum of electronic and zero-point Energies -904.269033 Eh
Sum of electronic and thermal Energies -904.250388 Eh
Sum of electronic and thermal Enthalpies -904.249444 Eh
Sum of electronic and thermal Free Energies -904.316862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4631 -0.0319 -1.0782 1.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6522 -129.0186 -123.8076 7.4821 -0.1780 1.7882

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