GENERAL INFO

Title: 000056861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 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: -1055.84685049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8961 -1.1440 1.7326 2.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2268 -144.6452 -138.0690 0.6943 -5.3623 3.1669

JOB |

Energies

Energy Value Units
SCF Done: -1055.84679655 Eh
Zero-point correction 0.391357 Eh
Thermal correction to Energy 0.413326 Eh
Thermal correction to Enthalpy 0.414270 Eh
Thermal correction to Gibbs Free Energy 0.335725 Eh
Sum of electronic and zero-point Energies -1055.455440 Eh
Sum of electronic and thermal Energies -1055.433471 Eh
Sum of electronic and thermal Enthalpies -1055.432527 Eh
Sum of electronic and thermal Free Energies -1055.511072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8529 0.3008 2.0924 2.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1348 -138.3325 -145.1328 -0.3609 -5.6631 0.0659

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