GENERAL INFO

Title: 000165239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103929
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: -1149.51871870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0838 1.0934 1.8970 2.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9320 -144.3125 -151.0611 5.0684 5.7786 -2.3352

JOB |

Energies

Energy Value Units
SCF Done: -1149.51873548 Eh
Zero-point correction 0.433720 Eh
Thermal correction to Energy 0.457477 Eh
Thermal correction to Enthalpy 0.458421 Eh
Thermal correction to Gibbs Free Energy 0.381041 Eh
Sum of electronic and zero-point Energies -1149.085016 Eh
Sum of electronic and thermal Energies -1149.061259 Eh
Sum of electronic and thermal Enthalpies -1149.060315 Eh
Sum of electronic and thermal Free Energies -1149.137694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0423 1.0570 -1.9189 2.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6577 -144.2761 -151.4260 -4.7752 5.7982 2.3589

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