GENERAL INFO

Title: 000146101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 5
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: -952.561498916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1772 2.3536 -1.2358 2.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9565 -127.5164 -115.8754 1.4053 -5.1188 -0.7365

JOB |

Energies

Energy Value Units
SCF Done: -952.561497665 Eh
Zero-point correction 0.215049 Eh
Thermal correction to Energy 0.231142 Eh
Thermal correction to Enthalpy 0.232086 Eh
Thermal correction to Gibbs Free Energy 0.171767 Eh
Sum of electronic and zero-point Energies -952.346449 Eh
Sum of electronic and thermal Energies -952.330356 Eh
Sum of electronic and thermal Enthalpies -952.329411 Eh
Sum of electronic and thermal Free Energies -952.389731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2206 -2.4587 1.0018 2.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8101 -127.1245 -116.4252 -1.0953 4.0923 -1.6373

Report data Creative Commons License
This HTML file Creative Commons License