GENERAL INFO

Title: 000170780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1146.34430816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1415 -3.2080 2.8007 7.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0544 -106.7896 -144.2197 -11.4174 11.0148 -6.2109

JOB |

Energies

Energy Value Units
SCF Done: -1146.34428542 Eh
Zero-point correction 0.380258 Eh
Thermal correction to Energy 0.402257 Eh
Thermal correction to Enthalpy 0.403201 Eh
Thermal correction to Gibbs Free Energy 0.328664 Eh
Sum of electronic and zero-point Energies -1145.964027 Eh
Sum of electronic and thermal Energies -1145.942028 Eh
Sum of electronic and thermal Enthalpies -1145.941084 Eh
Sum of electronic and thermal Free Energies -1146.015621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8713 -3.1626 2.7960 8.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2956 -107.0637 -143.7925 -10.5074 11.1764 -7.3897

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