GENERAL INFO

Title: 000095550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -536.829825577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0291 -3.4207 -1.3089 4.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5613 -67.4219 -70.9710 9.4036 2.8473 0.4041

JOB |

Energies

Energy Value Units
SCF Done: -536.829819025 Eh
Zero-point correction 0.174602 Eh
Thermal correction to Energy 0.184566 Eh
Thermal correction to Enthalpy 0.185510 Eh
Thermal correction to Gibbs Free Energy 0.139313 Eh
Sum of electronic and zero-point Energies -536.655217 Eh
Sum of electronic and thermal Energies -536.645253 Eh
Sum of electronic and thermal Enthalpies -536.644309 Eh
Sum of electronic and thermal Free Energies -536.690506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9420 3.5066 -1.2798 4.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6742 -68.3173 -70.8913 9.5092 -2.6748 -0.3737

Report data Creative Commons License
This HTML file Creative Commons License