GENERAL INFO

Title: 000100216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 6
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: -1316.03520828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9215 1.2362 -1.5876 2.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9619 -148.3054 -179.3389 1.1744 3.9093 -14.3819

JOB |

Energies

Energy Value Units
SCF Done: -1316.03507491 Eh
Zero-point correction 0.359588 Eh
Thermal correction to Energy 0.384313 Eh
Thermal correction to Enthalpy 0.385257 Eh
Thermal correction to Gibbs Free Energy 0.301614 Eh
Sum of electronic and zero-point Energies -1315.675487 Eh
Sum of electronic and thermal Energies -1315.650762 Eh
Sum of electronic and thermal Enthalpies -1315.649818 Eh
Sum of electronic and thermal Free Energies -1315.733461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9386 0.9194 -1.7710 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5880 -154.9253 -172.6329 1.2718 3.0003 -19.3678

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