GENERAL INFO

Title: 000076245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -535.825728242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4806 0.2937 -0.0288 0.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8451 -53.0598 -68.1215 -4.7270 2.0240 -1.5647

JOB |

Energies

Energy Value Units
SCF Done: -535.825710283 Eh
Zero-point correction 0.164661 Eh
Thermal correction to Energy 0.176012 Eh
Thermal correction to Enthalpy 0.176956 Eh
Thermal correction to Gibbs Free Energy 0.127128 Eh
Sum of electronic and zero-point Energies -535.661049 Eh
Sum of electronic and thermal Energies -535.649698 Eh
Sum of electronic and thermal Enthalpies -535.648754 Eh
Sum of electronic and thermal Free Energies -535.698582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4956 -0.2665 0.0365 0.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2528 -52.3599 -68.3993 5.1305 -0.1939 0.0764

Report data Creative Commons License
This HTML file Creative Commons License