GENERAL INFO

Title: 000251151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.074358118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3329 2.4828 -0.0361 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1545 -84.8477 -77.9761 -6.7405 0.3206 1.0208

JOB |

Energies

Energy Value Units
SCF Done: -576.074327262 Eh
Zero-point correction 0.202487 Eh
Thermal correction to Energy 0.213914 Eh
Thermal correction to Enthalpy 0.214858 Eh
Thermal correction to Gibbs Free Energy 0.165100 Eh
Sum of electronic and zero-point Energies -575.871840 Eh
Sum of electronic and thermal Energies -575.860413 Eh
Sum of electronic and thermal Enthalpies -575.859469 Eh
Sum of electronic and thermal Free Energies -575.909227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4336 -2.4261 -0.0174 2.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1313 -84.3424 -77.9514 -7.9083 -0.0688 -0.9376

Report data Creative Commons License
This HTML file Creative Commons License