GENERAL INFO

Title: 000240386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO4
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: -1165.84637346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0978 -4.6526 -3.0707 5.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4024 -154.3414 -152.7931 -11.5037 -2.2361 1.6408

JOB |

Energies

Energy Value Units
SCF Done: -1165.84632336 Eh
Zero-point correction 0.354354 Eh
Thermal correction to Energy 0.376204 Eh
Thermal correction to Enthalpy 0.377148 Eh
Thermal correction to Gibbs Free Energy 0.300957 Eh
Sum of electronic and zero-point Energies -1165.491970 Eh
Sum of electronic and thermal Energies -1165.470119 Eh
Sum of electronic and thermal Enthalpies -1165.469175 Eh
Sum of electronic and thermal Free Energies -1165.545366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0637 -5.5231 0.7610 5.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3919 -152.2491 -154.2360 12.5974 3.1368 -1.7851

Report data Creative Commons License
This HTML file Creative Commons License