GENERAL INFO

Title: 000064576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1186.34325868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3776 0.1438 -0.2351 1.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7688 -154.4570 -150.2793 2.0203 -1.9315 -9.0265

JOB |

Energies

Energy Value Units
SCF Done: -1186.34308668 Eh
Zero-point correction 0.418645 Eh
Thermal correction to Energy 0.440658 Eh
Thermal correction to Enthalpy 0.441602 Eh
Thermal correction to Gibbs Free Energy 0.365163 Eh
Sum of electronic and zero-point Energies -1185.924442 Eh
Sum of electronic and thermal Energies -1185.902428 Eh
Sum of electronic and thermal Enthalpies -1185.901484 Eh
Sum of electronic and thermal Free Energies -1185.977924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3491 0.3427 -0.1861 1.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4396 -148.2420 -157.1610 4.0324 -1.8492 -7.7668

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