GENERAL INFO

Title: 000029233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 4
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: -1166.99731925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 0.3503 1.1714 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2446 -130.0664 -166.1083 3.3401 2.9509 -1.4121

JOB |

Energies

Energy Value Units
SCF Done: -1166.99730463 Eh
Zero-point correction 0.371883 Eh
Thermal correction to Energy 0.395839 Eh
Thermal correction to Enthalpy 0.396783 Eh
Thermal correction to Gibbs Free Energy 0.316931 Eh
Sum of electronic and zero-point Energies -1166.625422 Eh
Sum of electronic and thermal Energies -1166.601465 Eh
Sum of electronic and thermal Enthalpies -1166.600521 Eh
Sum of electronic and thermal Free Energies -1166.680374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4156 0.3342 1.1733 1.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0697 -130.2908 -166.0558 2.9754 3.7814 -0.4351

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