GENERAL INFO

Title: 000281857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.643227617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7088 3.9636 1.6235 4.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1115 -59.3054 -53.4394 -5.4179 -2.1369 -1.8734

JOB |

Energies

Energy Value Units
SCF Done: -422.643230597 Eh
Zero-point correction 0.155303 Eh
Thermal correction to Energy 0.164422 Eh
Thermal correction to Enthalpy 0.165366 Eh
Thermal correction to Gibbs Free Energy 0.121514 Eh
Sum of electronic and zero-point Energies -422.487927 Eh
Sum of electronic and thermal Energies -422.478809 Eh
Sum of electronic and thermal Enthalpies -422.477865 Eh
Sum of electronic and thermal Free Energies -422.521716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8612 -4.2298 1.6234 4.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2906 -61.6355 -53.3440 -3.3659 1.7079 2.2534

Report data Creative Commons License
This HTML file Creative Commons License