GENERAL INFO

Title: 000075153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49280
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: -536.800916826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1714 0.5276 1.4713 1.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2508 -60.2055 -78.5604 2.3908 5.7428 2.9723

JOB |

Energies

Energy Value Units
SCF Done: -536.800915122 Eh
Zero-point correction 0.171203 Eh
Thermal correction to Energy 0.182707 Eh
Thermal correction to Enthalpy 0.183651 Eh
Thermal correction to Gibbs Free Energy 0.132208 Eh
Sum of electronic and zero-point Energies -536.629712 Eh
Sum of electronic and thermal Energies -536.618209 Eh
Sum of electronic and thermal Enthalpies -536.617264 Eh
Sum of electronic and thermal Free Energies -536.668707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -0.4165 -1.5133 1.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5833 -61.0377 -78.2975 -1.8618 -5.2551 3.9735

Report data Creative Commons License
This HTML file Creative Commons License