GENERAL INFO

Title: 000045903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 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: -996.807924513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4529 -1.4790 3.2288 3.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0050 -122.6449 -154.5902 9.7947 -0.2255 -0.9896

JOB |

Energies

Energy Value Units
SCF Done: -996.807934351 Eh
Zero-point correction 0.375777 Eh
Thermal correction to Energy 0.398217 Eh
Thermal correction to Enthalpy 0.399161 Eh
Thermal correction to Gibbs Free Energy 0.322944 Eh
Sum of electronic and zero-point Energies -996.432157 Eh
Sum of electronic and thermal Energies -996.409718 Eh
Sum of electronic and thermal Enthalpies -996.408774 Eh
Sum of electronic and thermal Free Energies -996.484991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4891 -0.9815 3.4082 3.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4391 -124.3117 -153.2657 9.1878 -2.5957 -5.9520

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