GENERAL INFO

Title: 000285967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O2
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: -653.303571555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.3975 -3.1802 3.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2964 -80.3031 -90.0849 -0.0002 -0.0003 -3.0903

JOB |

Energies

Energy Value Units
SCF Done: -653.303571486 Eh
Zero-point correction 0.233787 Eh
Thermal correction to Energy 0.247962 Eh
Thermal correction to Enthalpy 0.248906 Eh
Thermal correction to Gibbs Free Energy 0.193156 Eh
Sum of electronic and zero-point Energies -653.069784 Eh
Sum of electronic and thermal Energies -653.055610 Eh
Sum of electronic and thermal Enthalpies -653.054666 Eh
Sum of electronic and thermal Free Energies -653.110415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4630 3.1505 3.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2965 -80.3050 -90.4420 0.0000 0.0000 -3.2633

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