GENERAL INFO

Title: 000080390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
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: -573.948997397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1409 2.1091 0.0883 2.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0150 -70.0300 -72.4742 5.2592 0.0624 -0.0568

JOB |

Energies

Energy Value Units
SCF Done: -573.948998875 Eh
Zero-point correction 0.170791 Eh
Thermal correction to Energy 0.182414 Eh
Thermal correction to Enthalpy 0.183358 Eh
Thermal correction to Gibbs Free Energy 0.133241 Eh
Sum of electronic and zero-point Energies -573.778208 Eh
Sum of electronic and thermal Energies -573.766585 Eh
Sum of electronic and thermal Enthalpies -573.765641 Eh
Sum of electronic and thermal Free Energies -573.815758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2157 -2.0687 0.0005 2.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3619 -69.6241 -72.4683 -5.5626 -0.0056 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License