GENERAL INFO

Title: 000283680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O2
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: -460.674548946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6807 -0.0023 0.7203 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7320 -54.9587 -62.3897 -0.0221 4.3156 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -460.674549362 Eh
Zero-point correction 0.162542 Eh
Thermal correction to Energy 0.171544 Eh
Thermal correction to Enthalpy 0.172488 Eh
Thermal correction to Gibbs Free Energy 0.128063 Eh
Sum of electronic and zero-point Energies -460.512007 Eh
Sum of electronic and thermal Energies -460.503006 Eh
Sum of electronic and thermal Enthalpies -460.502062 Eh
Sum of electronic and thermal Free Energies -460.546487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6642 0.0018 0.7576 1.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4166 -54.9587 -62.6319 -0.0165 -4.2142 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License