GENERAL INFO

Title: 000046203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1149.45549741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8234 1.7295 3.3160 5.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3911 -150.9601 -138.9885 11.8264 2.4634 -13.5331

JOB |

Energies

Energy Value Units
SCF Done: -1149.45549926 Eh
Zero-point correction 0.429703 Eh
Thermal correction to Energy 0.454853 Eh
Thermal correction to Enthalpy 0.455797 Eh
Thermal correction to Gibbs Free Energy 0.371263 Eh
Sum of electronic and zero-point Energies -1149.025797 Eh
Sum of electronic and thermal Energies -1149.000646 Eh
Sum of electronic and thermal Enthalpies -1148.999702 Eh
Sum of electronic and thermal Free Energies -1149.084237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7820 -0.2384 3.7737 5.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3950 -142.9594 -148.1173 11.6418 -5.4152 14.4568

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