GENERAL INFO

Title: 000291365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO4
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: -1202.70003442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4109 0.2659 0.4463 4.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9721 -160.5220 -154.0892 -28.5697 1.8769 2.0635

JOB |

Energies

Energy Value Units
SCF Done: -1202.70009281 Eh
Zero-point correction 0.335144 Eh
Thermal correction to Energy 0.357062 Eh
Thermal correction to Enthalpy 0.358006 Eh
Thermal correction to Gibbs Free Energy 0.283131 Eh
Sum of electronic and zero-point Energies -1202.364949 Eh
Sum of electronic and thermal Energies -1202.343031 Eh
Sum of electronic and thermal Enthalpies -1202.342087 Eh
Sum of electronic and thermal Free Energies -1202.416962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4145 -0.2446 -0.4278 4.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5006 -158.5418 -154.7923 28.7159 -6.8189 2.6688

Report data Creative Commons License
This HTML file Creative Commons License