GENERAL INFO

Title: 000155875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -496.595232578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 -0.6581 -1.0208 1.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9437 -53.7596 -63.5237 -0.4836 -1.5607 -0.8582

JOB |

Energies

Energy Value Units
SCF Done: -496.595226172 Eh
Zero-point correction 0.136724 Eh
Thermal correction to Energy 0.146644 Eh
Thermal correction to Enthalpy 0.147588 Eh
Thermal correction to Gibbs Free Energy 0.099671 Eh
Sum of electronic and zero-point Energies -496.458502 Eh
Sum of electronic and thermal Energies -496.448582 Eh
Sum of electronic and thermal Enthalpies -496.447638 Eh
Sum of electronic and thermal Free Energies -496.495555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 0.7258 -0.9740 1.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9077 -53.8309 -63.3904 -0.6324 1.3028 1.4722

Report data Creative Commons License
This HTML file Creative Commons License