GENERAL INFO

Title: 000040004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -537.944269755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8971 -2.1843 0.0837 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2955 -62.9661 -71.6140 -4.3933 -2.3609 1.6876

JOB |

Energies

Energy Value Units
SCF Done: -537.944236431 Eh
Zero-point correction 0.194845 Eh
Thermal correction to Energy 0.206417 Eh
Thermal correction to Enthalpy 0.207361 Eh
Thermal correction to Gibbs Free Energy 0.155708 Eh
Sum of electronic and zero-point Energies -537.749392 Eh
Sum of electronic and thermal Energies -537.737820 Eh
Sum of electronic and thermal Enthalpies -537.736875 Eh
Sum of electronic and thermal Free Energies -537.788529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9617 -2.0792 -0.2781 3.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0028 -63.2487 -71.8540 4.9833 -2.0245 -0.8807

Report data Creative Commons License
This HTML file Creative Commons License