GENERAL INFO

Title: 000262932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168048
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: -653.372631610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1660 0.6602 -0.6771 0.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8395 -79.8670 -92.0429 8.5731 -4.0846 4.3154

JOB |

Energies

Energy Value Units
SCF Done: -653.372695222 Eh
Zero-point correction 0.236171 Eh
Thermal correction to Energy 0.249874 Eh
Thermal correction to Enthalpy 0.250818 Eh
Thermal correction to Gibbs Free Energy 0.194518 Eh
Sum of electronic and zero-point Energies -653.136524 Eh
Sum of electronic and thermal Energies -653.122822 Eh
Sum of electronic and thermal Enthalpies -653.121877 Eh
Sum of electronic and thermal Free Energies -653.178177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0982 0.6685 0.6818 0.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1048 -81.3889 -92.1163 -8.0522 -3.5860 -4.5715

Report data Creative Commons License
This HTML file Creative Commons License