GENERAL INFO

Title: 000163049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1132.26623098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1593 -0.4704 3.1086 4.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9364 -144.7249 -153.3634 3.7728 1.3619 -4.6572

JOB |

Energies

Energy Value Units
SCF Done: -1132.26614554 Eh
Zero-point correction 0.421381 Eh
Thermal correction to Energy 0.444520 Eh
Thermal correction to Enthalpy 0.445465 Eh
Thermal correction to Gibbs Free Energy 0.365112 Eh
Sum of electronic and zero-point Energies -1131.844765 Eh
Sum of electronic and thermal Energies -1131.821625 Eh
Sum of electronic and thermal Enthalpies -1131.820681 Eh
Sum of electronic and thermal Free Energies -1131.901033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2921 -0.5775 -2.9484 4.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7641 -142.1279 -154.7097 -3.0262 2.1970 2.3931

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