GENERAL INFO

Title: 000213509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124774
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: -422.640488519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1627 -1.1997 -3.3780 4.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5890 -52.5554 -58.0305 2.8320 9.5444 -0.1798

JOB |

Energies

Energy Value Units
SCF Done: -422.640482894 Eh
Zero-point correction 0.155063 Eh
Thermal correction to Energy 0.164332 Eh
Thermal correction to Enthalpy 0.165276 Eh
Thermal correction to Gibbs Free Energy 0.120158 Eh
Sum of electronic and zero-point Energies -422.485420 Eh
Sum of electronic and thermal Energies -422.476151 Eh
Sum of electronic and thermal Enthalpies -422.475206 Eh
Sum of electronic and thermal Free Energies -422.520325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5750 3.1737 0.0053 4.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0913 -53.9417 -53.1543 8.8716 0.0222 -0.0042

Report data Creative Commons License
This HTML file Creative Commons License