GENERAL INFO

Title: 000230917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O4
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: -725.158008497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1537 -4.5569 -2.0830 5.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4365 -89.4377 -83.1476 7.0086 7.5687 0.3974

JOB |

Energies

Energy Value Units
SCF Done: -725.157988350 Eh
Zero-point correction 0.186449 Eh
Thermal correction to Energy 0.200014 Eh
Thermal correction to Enthalpy 0.200958 Eh
Thermal correction to Gibbs Free Energy 0.144937 Eh
Sum of electronic and zero-point Energies -724.971540 Eh
Sum of electronic and thermal Energies -724.957974 Eh
Sum of electronic and thermal Enthalpies -724.957030 Eh
Sum of electronic and thermal Free Energies -725.013051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2150 4.2714 -2.5435 5.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9714 -89.3098 -83.6111 6.1746 -8.1234 0.2332

Report data Creative Commons License
This HTML file Creative Commons License