GENERAL INFO

Title: 000263144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2
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: -728.305794052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1192 5.4451 0.2591 5.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4899 -105.8097 -97.6610 -5.1305 1.8618 -3.5624

JOB |

Energies

Energy Value Units
SCF Done: -728.305795682 Eh
Zero-point correction 0.226738 Eh
Thermal correction to Energy 0.239949 Eh
Thermal correction to Enthalpy 0.240893 Eh
Thermal correction to Gibbs Free Energy 0.185464 Eh
Sum of electronic and zero-point Energies -728.079058 Eh
Sum of electronic and thermal Energies -728.065847 Eh
Sum of electronic and thermal Enthalpies -728.064903 Eh
Sum of electronic and thermal Free Energies -728.120332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1093 -5.4409 0.3380 5.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4992 -105.6348 -97.7745 -5.2227 -1.7438 3.6795

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