GENERAL INFO

Title: 000296013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -538.035281443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4090 1.6546 0.1212 2.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9693 -71.8175 -69.6396 4.9007 0.8945 -0.8973

JOB |

Energies

Energy Value Units
SCF Done: -538.035282884 Eh
Zero-point correction 0.194359 Eh
Thermal correction to Energy 0.206630 Eh
Thermal correction to Enthalpy 0.207574 Eh
Thermal correction to Gibbs Free Energy 0.154069 Eh
Sum of electronic and zero-point Energies -537.840924 Eh
Sum of electronic and thermal Energies -537.828653 Eh
Sum of electronic and thermal Enthalpies -537.827709 Eh
Sum of electronic and thermal Free Energies -537.881214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5643 1.5114 -0.0712 2.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8399 -70.8828 -69.4477 5.4248 0.2546 -0.6933

Report data Creative Commons License
This HTML file Creative Commons License