GENERAL INFO

Title: 000011892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
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: -498.787829754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1962 0.2922 0.0905 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2552 -56.8840 -67.1618 4.0411 -0.1029 -0.2065

JOB |

Energies

Energy Value Units
SCF Done: -498.787843452 Eh
Zero-point correction 0.166669 Eh
Thermal correction to Energy 0.177464 Eh
Thermal correction to Enthalpy 0.178408 Eh
Thermal correction to Gibbs Free Energy 0.129519 Eh
Sum of electronic and zero-point Energies -498.621174 Eh
Sum of electronic and thermal Energies -498.610379 Eh
Sum of electronic and thermal Enthalpies -498.609435 Eh
Sum of electronic and thermal Free Energies -498.658324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2119 -0.1579 0.0004 2.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5576 -56.4247 -67.1619 -3.7719 -0.0161 -0.0049

Report data Creative Commons License
This HTML file Creative Commons License