GENERAL INFO

Title: 000168707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 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: -1104.56035001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0087 -2.1493 -0.6907 4.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7733 -124.1368 -150.5713 -11.6859 -1.7591 3.6393

JOB |

Energies

Energy Value Units
SCF Done: -1104.56031339 Eh
Zero-point correction 0.305000 Eh
Thermal correction to Energy 0.326677 Eh
Thermal correction to Enthalpy 0.327621 Eh
Thermal correction to Gibbs Free Energy 0.249306 Eh
Sum of electronic and zero-point Energies -1104.255314 Eh
Sum of electronic and thermal Energies -1104.233636 Eh
Sum of electronic and thermal Enthalpies -1104.232692 Eh
Sum of electronic and thermal Free Energies -1104.311008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7343 2.6094 0.6473 4.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0861 -126.6935 -150.5878 11.6280 2.3358 3.3915

Report data Creative Commons License
This HTML file Creative Commons License