GENERAL INFO

Title: 000168979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1148.31664997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5011 -1.2038 -2.9189 3.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9556 -133.5168 -155.7011 6.0183 10.3214 -3.7221

JOB |

Energies

Energy Value Units
SCF Done: -1148.31668647 Eh
Zero-point correction 0.411745 Eh
Thermal correction to Energy 0.434477 Eh
Thermal correction to Enthalpy 0.435422 Eh
Thermal correction to Gibbs Free Energy 0.359765 Eh
Sum of electronic and zero-point Energies -1147.904942 Eh
Sum of electronic and thermal Energies -1147.882209 Eh
Sum of electronic and thermal Enthalpies -1147.881265 Eh
Sum of electronic and thermal Free Energies -1147.956922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5307 -1.0769 2.9633 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0411 -133.1721 -156.0973 -4.9790 10.0650 2.7577

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