GENERAL INFO

Title: 000147279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 O 5
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: -1239.71164305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0355 -0.2813 0.3976 3.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9105 -147.8693 -156.3426 -4.8477 -3.0459 5.4678

JOB |

Energies

Energy Value Units
SCF Done: -1239.71167124 Eh
Zero-point correction 0.333317 Eh
Thermal correction to Energy 0.355627 Eh
Thermal correction to Enthalpy 0.356571 Eh
Thermal correction to Gibbs Free Energy 0.282230 Eh
Sum of electronic and zero-point Energies -1239.378354 Eh
Sum of electronic and thermal Energies -1239.356044 Eh
Sum of electronic and thermal Enthalpies -1239.355100 Eh
Sum of electronic and thermal Free Energies -1239.429441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0340 0.3701 -0.3324 3.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7969 -147.9887 -156.6378 4.5479 2.6939 5.1378

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