GENERAL INFO

Title: 000028531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 4
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: -1124.17122295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8024 -0.6708 -0.2420 5.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3847 -149.8701 -141.0811 11.9376 -1.1219 -1.8138

JOB |

Energies

Energy Value Units
SCF Done: -1124.17116993 Eh
Zero-point correction 0.279389 Eh
Thermal correction to Energy 0.299097 Eh
Thermal correction to Enthalpy 0.300041 Eh
Thermal correction to Gibbs Free Energy 0.229634 Eh
Sum of electronic and zero-point Energies -1123.891781 Eh
Sum of electronic and thermal Energies -1123.872073 Eh
Sum of electronic and thermal Enthalpies -1123.871128 Eh
Sum of electronic and thermal Free Energies -1123.941536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7951 -0.7435 0.2019 5.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1240 -149.4719 -141.9455 -11.1082 2.4075 3.0215

Report data Creative Commons License
This HTML file Creative Commons License