GENERAL INFO

Title: 000133054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 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: -1240.45464274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6988 1.1026 0.4868 2.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4969 -174.9001 -169.4741 1.9758 -2.3907 -3.0624

JOB |

Energies

Energy Value Units
SCF Done: -1240.45463282 Eh
Zero-point correction 0.407513 Eh
Thermal correction to Energy 0.433660 Eh
Thermal correction to Enthalpy 0.434604 Eh
Thermal correction to Gibbs Free Energy 0.347286 Eh
Sum of electronic and zero-point Energies -1240.047119 Eh
Sum of electronic and thermal Energies -1240.020973 Eh
Sum of electronic and thermal Enthalpies -1240.020029 Eh
Sum of electronic and thermal Free Energies -1240.107347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6855 -1.2055 0.2586 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0704 -175.7509 -168.5089 1.9310 2.6459 1.7538

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