GENERAL INFO

Title: 000053538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 6
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: -1199.54266934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2581 -1.5164 0.1585 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7037 -156.9351 -139.4263 -26.1781 -1.4211 10.2657

JOB |

Energies

Energy Value Units
SCF Done: -1199.54268032 Eh
Zero-point correction 0.296377 Eh
Thermal correction to Energy 0.318680 Eh
Thermal correction to Enthalpy 0.319624 Eh
Thermal correction to Gibbs Free Energy 0.242975 Eh
Sum of electronic and zero-point Energies -1199.246303 Eh
Sum of electronic and thermal Energies -1199.224000 Eh
Sum of electronic and thermal Enthalpies -1199.223056 Eh
Sum of electronic and thermal Free Energies -1199.299706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2188 1.4512 0.6908 3.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1528 -161.5893 -135.9131 22.4605 10.8399 -1.2844

Report data Creative Commons License
This HTML file Creative Commons License