GENERAL INFO

Title: 000137610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 1
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: -577.027635200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3217 -0.0002 0.2265 4.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6913 -69.3519 -86.2987 0.0010 -0.7486 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -577.027630851 Eh
Zero-point correction 0.209102 Eh
Thermal correction to Energy 0.221159 Eh
Thermal correction to Enthalpy 0.222104 Eh
Thermal correction to Gibbs Free Energy 0.171010 Eh
Sum of electronic and zero-point Energies -576.818529 Eh
Sum of electronic and thermal Energies -576.806471 Eh
Sum of electronic and thermal Enthalpies -576.805527 Eh
Sum of electronic and thermal Free Energies -576.856621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3276 0.0000 0.0175 4.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3820 -69.3521 -86.2250 0.0000 -0.0901 0.0000

Report data Creative Commons License
This HTML file Creative Commons License