GENERAL INFO

Title: 000266508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2
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: -652.146267630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5053 4.5952 3.0033 6.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5989 -92.9199 -83.3023 17.7181 11.6923 -6.7896

JOB |

Energies

Energy Value Units
SCF Done: -652.146233895 Eh
Zero-point correction 0.212602 Eh
Thermal correction to Energy 0.225610 Eh
Thermal correction to Enthalpy 0.226554 Eh
Thermal correction to Gibbs Free Energy 0.170977 Eh
Sum of electronic and zero-point Energies -651.933632 Eh
Sum of electronic and thermal Energies -651.920624 Eh
Sum of electronic and thermal Enthalpies -651.919680 Eh
Sum of electronic and thermal Free Energies -651.975257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4644 -5.4182 0.9910 6.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8733 -95.3030 -81.2579 -20.3301 3.7011 5.0207

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