GENERAL INFO

Title: 000014270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 1
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: -347.504373817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2669 1.2338 0.0000 4.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6220 -44.1460 -47.6299 2.1684 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -347.504372158 Eh
Zero-point correction 0.150270 Eh
Thermal correction to Energy 0.159083 Eh
Thermal correction to Enthalpy 0.160028 Eh
Thermal correction to Gibbs Free Energy 0.115980 Eh
Sum of electronic and zero-point Energies -347.354102 Eh
Sum of electronic and thermal Energies -347.345289 Eh
Sum of electronic and thermal Enthalpies -347.344345 Eh
Sum of electronic and thermal Free Energies -347.388392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2621 -1.2503 0.0000 4.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0258 -44.1149 -47.6299 2.1925 0.0003 0.0001

Report data Creative Commons License
This HTML file Creative Commons License