GENERAL INFO

Title: 000076719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.073542636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3383 -1.2197 -0.0164 1.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9078 -65.1774 -69.9560 4.5081 -0.1227 -0.0297

JOB |

Energies

Energy Value Units
SCF Done: -464.073523871 Eh
Zero-point correction 0.211114 Eh
Thermal correction to Energy 0.223555 Eh
Thermal correction to Enthalpy 0.224499 Eh
Thermal correction to Gibbs Free Energy 0.173610 Eh
Sum of electronic and zero-point Energies -463.862409 Eh
Sum of electronic and thermal Energies -463.849969 Eh
Sum of electronic and thermal Enthalpies -463.849025 Eh
Sum of electronic and thermal Free Energies -463.899914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3785 -1.2078 0.0087 1.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6081 -65.4202 -69.9567 -4.2419 0.0259 0.0087

Report data Creative Commons License
This HTML file Creative Commons License