GENERAL INFO

Title: 000143707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77751
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: -498.703328581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4519 -1.1243 -0.0013 5.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4408 -59.0589 -66.6430 -3.1549 -0.0034 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -498.703344665 Eh
Zero-point correction 0.165658 Eh
Thermal correction to Energy 0.175592 Eh
Thermal correction to Enthalpy 0.176536 Eh
Thermal correction to Gibbs Free Energy 0.131328 Eh
Sum of electronic and zero-point Energies -498.537686 Eh
Sum of electronic and thermal Energies -498.527753 Eh
Sum of electronic and thermal Enthalpies -498.526809 Eh
Sum of electronic and thermal Free Energies -498.572017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3948 1.3732 0.0000 5.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0552 -59.2498 -66.6430 -3.7924 -0.0001 0.0002

Report data Creative Commons License
This HTML file Creative Commons License