GENERAL INFO

Title: 000084751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1073.16498548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1960 4.1282 0.5264 4.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3564 -163.8767 -143.3685 -7.4590 6.8777 1.4932

JOB |

Energies

Energy Value Units
SCF Done: -1073.16501525 Eh
Zero-point correction 0.414023 Eh
Thermal correction to Energy 0.432138 Eh
Thermal correction to Enthalpy 0.433082 Eh
Thermal correction to Gibbs Free Energy 0.370207 Eh
Sum of electronic and zero-point Energies -1072.750992 Eh
Sum of electronic and thermal Energies -1072.732878 Eh
Sum of electronic and thermal Enthalpies -1072.731934 Eh
Sum of electronic and thermal Free Energies -1072.794808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1861 -4.1472 -0.4082 4.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5432 -163.8278 -143.6307 7.6001 -6.9766 2.0113

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