GENERAL INFO

Title: 000267950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4
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: -649.053708981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1379 -0.8260 0.1392 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6608 -81.5021 -76.5734 0.0412 -9.4053 2.3110

JOB |

Energies

Energy Value Units
SCF Done: -649.053728269 Eh
Zero-point correction 0.175886 Eh
Thermal correction to Energy 0.188360 Eh
Thermal correction to Enthalpy 0.189304 Eh
Thermal correction to Gibbs Free Energy 0.135515 Eh
Sum of electronic and zero-point Energies -648.877842 Eh
Sum of electronic and thermal Energies -648.865369 Eh
Sum of electronic and thermal Enthalpies -648.864424 Eh
Sum of electronic and thermal Free Energies -648.918214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1291 0.8451 0.2088 3.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4041 -80.2771 -77.0818 -2.2465 9.2760 -3.2295

Report data Creative Commons License
This HTML file Creative Commons License