GENERAL INFO

Title: 000141166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -728.314456500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1207 0.1373 1.4108 1.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7929 -83.4736 -103.4773 0.8980 5.0629 -2.4394

JOB |

Energies

Energy Value Units
SCF Done: -728.314447985 Eh
Zero-point correction 0.225308 Eh
Thermal correction to Energy 0.239276 Eh
Thermal correction to Enthalpy 0.240221 Eh
Thermal correction to Gibbs Free Energy 0.183468 Eh
Sum of electronic and zero-point Energies -728.089139 Eh
Sum of electronic and thermal Energies -728.075171 Eh
Sum of electronic and thermal Enthalpies -728.074227 Eh
Sum of electronic and thermal Free Energies -728.130980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0855 -0.3076 1.4119 1.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3395 -83.4931 -103.8137 -1.3949 5.1121 0.7169

Report data Creative Commons License
This HTML file Creative Commons License