GENERAL INFO

Title: 000005668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2673
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: -1149.51335973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6165 -1.1422 -3.8464 4.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2216 -144.3126 -151.1151 2.9386 0.3017 7.3272

JOB |

Energies

Energy Value Units
SCF Done: -1149.51325743 Eh
Zero-point correction 0.433099 Eh
Thermal correction to Energy 0.456399 Eh
Thermal correction to Enthalpy 0.457343 Eh
Thermal correction to Gibbs Free Energy 0.381914 Eh
Sum of electronic and zero-point Energies -1149.080159 Eh
Sum of electronic and thermal Energies -1149.056858 Eh
Sum of electronic and thermal Enthalpies -1149.055914 Eh
Sum of electronic and thermal Free Energies -1149.131344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3959 -1.5227 -3.8025 4.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6667 -144.8596 -151.9269 3.7102 1.4951 6.3877

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