GENERAL INFO

Title: 000075575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 2
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: -652.176047864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 1.1954 1.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0197 -70.2153 -91.2533 11.0326 -0.0031 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -652.176064249 Eh
Zero-point correction 0.213166 Eh
Thermal correction to Energy 0.226102 Eh
Thermal correction to Enthalpy 0.227047 Eh
Thermal correction to Gibbs Free Energy 0.172809 Eh
Sum of electronic and zero-point Energies -651.962899 Eh
Sum of electronic and thermal Energies -651.949962 Eh
Sum of electronic and thermal Enthalpies -651.949018 Eh
Sum of electronic and thermal Free Energies -652.003255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 -1.1949 1.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0858 -71.1470 -91.2126 -11.2372 0.0035 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License