GENERAL INFO

Title: 000213193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO4
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: -1125.36865993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8147 -2.5135 0.9750 2.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7930 -150.3718 -147.8357 12.7976 3.1435 -4.5771

JOB |

Energies

Energy Value Units
SCF Done: -1125.36868994 Eh
Zero-point correction 0.300071 Eh
Thermal correction to Energy 0.320503 Eh
Thermal correction to Enthalpy 0.321448 Eh
Thermal correction to Gibbs Free Energy 0.251620 Eh
Sum of electronic and zero-point Energies -1125.068619 Eh
Sum of electronic and thermal Energies -1125.048186 Eh
Sum of electronic and thermal Enthalpies -1125.047242 Eh
Sum of electronic and thermal Free Energies -1125.117070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9153 -2.4339 1.0821 2.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5217 -152.1884 -147.5738 8.8546 0.1980 -5.0671

Report data Creative Commons License
This HTML file Creative Commons License