GENERAL INFO

Title: 000092766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59799
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: -1149.52318948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8375 -0.0184 -1.0683 3.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6778 -137.0602 -157.3924 2.7340 -5.1958 1.2259

JOB |

Energies

Energy Value Units
SCF Done: -1149.52337995 Eh
Zero-point correction 0.434963 Eh
Thermal correction to Energy 0.457999 Eh
Thermal correction to Enthalpy 0.458944 Eh
Thermal correction to Gibbs Free Energy 0.382694 Eh
Sum of electronic and zero-point Energies -1149.088417 Eh
Sum of electronic and thermal Energies -1149.065381 Eh
Sum of electronic and thermal Enthalpies -1149.064436 Eh
Sum of electronic and thermal Free Energies -1149.140686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8409 0.2107 1.0364 3.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4773 -137.6480 -157.3945 -3.9314 4.6992 2.1151

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