GENERAL INFO

Title: 000065964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1241.57392494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2297 -2.2814 1.4720 6.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8422 -152.8342 -168.0110 -16.0521 -19.0050 -3.1053

JOB |

Energies

Energy Value Units
SCF Done: -1241.57389324 Eh
Zero-point correction 0.430740 Eh
Thermal correction to Energy 0.456208 Eh
Thermal correction to Enthalpy 0.457153 Eh
Thermal correction to Gibbs Free Energy 0.371337 Eh
Sum of electronic and zero-point Energies -1241.143153 Eh
Sum of electronic and thermal Energies -1241.117685 Eh
Sum of electronic and thermal Enthalpies -1241.116741 Eh
Sum of electronic and thermal Free Energies -1241.202556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1784 -2.2941 1.6582 6.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5325 -151.7463 -166.6431 -13.5171 -17.4974 -0.3618

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